ライフサイエンスコーパス: chemotype

1 roups of samples, enabling counterfeit drug "chemotyping".

2 of Thymus zygis, subspecies gracilis, thymol chemotype).

3 a mGlu5 positive allosteric modulator (PAM) chemotype.

4 d based on our lead acyclic phenyl imidazole chemotype.

5 llent starting point for optimization of the chemotype.

6 e C-H bonds but by the individual structural chemotype.

7 s, which are based on the indenoisoquinoline chemotype.

8 creening platform for fingerprinting of wood chemotype.

9 nd could differentiate compounds of the same chemotype.

10 ctural changes within ER ligands of the same chemotype.

11 mising hit in the 4-aminopyrazolylpyrimidine chemotype.

12 gical and cardiovascular liabilities of this chemotype.

13 ide which were presented only in the carvone-chemotype.

14 ess that has been made in this promising new chemotype.

15 ration of the 3,4-dihydropyrimidin-2(1H)-one chemotype.

16 with gene clusters known to encode distinct chemotypes.

17 on, and in breeding S. sclarea for desirable chemotypes.

18 ucture-based design and the discovery of new chemotypes.

19 s and biological evaluations of 13 different chemotypes.

20 igands on the basis of previously identified chemotypes.

21 less herbivory than individuals of differing chemotypes.

22 three major class I deacetylases using these chemotypes.

23 ion chemistry to produce complex, polycyclic chemotypes.

24 selectivity in the clinical Hsp90 inhibitor chemotypes.

25 d substantial activity and 8 represented new chemotypes.

26 phenomenon, widely observed across different chemotypes.

27 hop in chemical space to substantially novel chemotypes.

28 model built with reported mGlu2 receptor PAM chemotypes.

29 distinct features for binding these diverse chemotypes.

30 strates for reactions generating several new chemotypes.

31 ctivity relationships (SAR) across different chemotypes.

32 ealing cryptic homologies across targets and chemotypes.

33 F-dependent signaling in response to all LPS chemotypes.

34 ative levels of simultaneously expressed LOS chemotypes.

35 ese structures have high similarity to known chemotypes.

36 ted common allosteric inhibition by distinct chemotypes.

37 igations exist for other hemozoin inhibiting chemotypes.

38 culosis and discovered several novel binding chemotypes.

39 ses of CXCR3 antagonists and to identify new chemotypes.

40 ontent of A. annua varieties sorted into two chemotypes.

41 d differences between species based on their chemotypes.

42 vel, yet synthetically accessible, bioactive chemotypes.

43 e method for the discrimination of the three chemotypes.

44 y accelerate the discovery of new antibiotic chemotypes.

45 A new histamine H3 receptor (H3R) antagonist chemotype 1 was designed by combining key pharmacophoric

46 ere we describe a modular synthesis of a new chemotype 1, simulation of its solution-state conformati

47 Conformations of one such chemotype (1aaa; all methyl side-chains) matched several

48 it thizolopyrimidin-dione 7, we obtained two chemotypes, 8 and 9, using computer-aided drug design (C

49 So far, efforts made in the discovery of chemotypes able to target G-quadruplexes mainly succeede

50 a transformation significantly expanding the chemotypes accessible via C-H functionalization.

51 right-hand side of the template for diverse chemotypes accompanied by favorable effects on weight lo

52 el N-acyl-triazolopiperazine NK3R antagonist chemotype achieved through bioisosteric lead change from

53 By comparing genotypes and chemotypes across all known PP gene clusters, we define

54 yrazolobenzothiazine scaffold as a promising chemotype against hepatitis C virus (HCV) NS5B polymeras

55 ndole, 2-phenyl benzimidazole and pyridinium chemotypes allow for specific recognition of RNA motifs.

56 ent molecule, the discovery of unprecedented chemotypes among the new inhibitors, and the apparent bi

57 2,3-c]pyridines render this hitherto unknown chemotype an attractive class of compounds which are exp

58 ias of commercial libraries toward GPCR-like chemotypes, an issue that we attempt to investigate quan

59 These steroid derivatives represent a novel chemotype and provide a new scaffold for developing smal

60 the value of quinolin-4(1H)-imines as a new chemotype and their suitable properties for further drug

61 logy target Hsp90, for which we obtain novel chemotypes and a hit rate that approaches 40%.

62 esis of innovative and diverse scaffolds and chemotypes and allows access to previously unexplored "c

63 rmal shift assay is applicable to a range of chemotypes and can be useful in evaluating both potent (

64 This suggests that many more chemotypes and combinations of chemotypes are present am

65 tely the binding affinity of all major Hsp90 chemotypes and has a testing range that spans low nanomo

66 CRs bound to a range of ligands of different chemotypes and pharmacological profiles.

67 very to identify new ligands with unexplored chemotypes and physical properties, leading to new biolo

68 receptor flexibility led to ligands with new chemotypes and physical properties.

69 We report here the de novo generation of chemotypes and scaffolds for the estrogen receptor, with

70 d biological activity with the current Hsp90 chemotypes and set the ground for the development of par

71 to establish mechanistic connections between chemotypes and specific cellular functions.

72 The ecological significance of chemotypes and the genetic mechanisms that control them

73 nts allowed us to characterize the preferred chemotypes and their binding modes.

74 essential oil of Thymbra capitata, carvacrol chemotype); and thymol (basal diet with 500mgg(-1) of es

75 lead follow-up confirmed the activity of the chemotype, and a structure-based design approach using p

76 es for ligands with new physical properties, chemotypes, and receptor subtype selectivities.

77 the fragments are completely new bromodomain chemotypes, and three have never before been crystallize

78 roperties of compounds within the pyrazinone chemotype are described.

79 zyme kinetics studies that analogues of this chemotype are noncompetitive inhibitors, and by using a

80 Attributes of these chemotypes are (i) greater rigidity than conventional pe

81 These chemotypes are electrophiles that react with GSH, and LC

82 A range of both polar and non-polar chemotypes are instantaneously detected.

83 ined properties show that covalently-binding chemotypes are not the unique arbiters of cytotoxicity a

84 hat many more chemotypes and combinations of chemotypes are present among fragments than are availabl

85 As a consequence, novel chemotypes are urgently needed.

86 rences in trichothecene metabolite profiles (chemotypes) are not well correlated with the Fg complex

87 n SIRT1/2/3 inhibitors, representing a novel chemotype, are significantly more potent than currently

88 n, we report our efforts to identify a novel chemotype as one strategy to potentially circumvent safe

89 hput, cell-based screen was used to identify chemotypes as inhibitors for human respiratory syncytial

90 -R1 competitive binding assay, and six novel chemotypes as low micromolar affinity antagonist "hits"

91 o mitosis, while also identifying additional chemotypes as P-glycoprotein substrates.

92 (Q54L) in NS5A conferred resistance to this chemotype, as did a single substitution of tyrosine to h

93 noncompetitive antagonists of widely diverse chemotypes assayed at 1 or 10 microM inhibited [(14)C]TE

94 el, in vivo active, fast-acting antimalarial chemotype based on a benzimidazole core.

95 A new aspartic protease inhibitory chemotype bearing a 2-amino-3,4-dihydroquinazoline ring

96 that the TLR4-MD-2 complex distinguishes LPS chemotypes, but CD14 nullifies this distinction.

97 s new scaffold, we sought a broader range of chemotypes by docking 2.2 million fragments, which revea

98 We recently proposed suitable chemotypes can be matched with interface regions directl

99 C. islandica, which has two chemotypes, can be difficult to distinguish from the sis

100 virus (HIV) drug discovery generally entails chemotypes capable of chelating two divalent metal ions

101 igh-throughput screen yielded two attractive chemotypes capable of inhibiting S1P formation in cells.

102 is an urgent need for identifying innovative chemotypes capable of modulating unexploited drug target

103 nable descriptors of binding are needed on a chemotype case-by-case basis.

104 that TRPV1 antagonists representing various chemotypes cause an increase in body temperature (hypert

105 at BnREF1-suppressing seeds produced a novel chemotype characterized by reduced levels of sinapate es

106 Securing potent GT-1a activity in a chemotype class lacking overt structural liabilities was

107 wever, we found that individuals of the same chemotype communicated more effectively and experienced

108 chemical similarity networks for large-scale chemotype (consensus chemical pattern) recognition and d

109 cantly, the 6-alkylamino variant of this new chemotype consistently conferred low nanomolar inhibitor

110 arylmethyl HID analogues, previously unknown chemotypes, consistently inhibited HIV RT-associated RNa

111 construction, we show that different JG cell chemotypes contribute to distinct microcircuits within o

112 diketo-acid moiety, we speculated that this chemotype could serve to develop dual inhibitors of both

113 relationships across multiple inhibitors and chemotypes, coupled with mechanistic studies and biochem

114 technique can be used to exploit the better chemotype coverage that exists at the fragment level.

115 properties of the parent bis-phenylimidazole chemotype, culminating in the identification of the high

116 These coumarins constitute a novel chemotype defined by the presence of a chemical handle i

117 erse agonist activity by some full mGlu5 NAM chemotypes demonstrated adverse effects, including psych

118 Up to 68% of the hits are chemotypes described for the first time as late-stage ga

119 commercially available substrates and novel chemotypes designed to address recent developments in th

120 To ensure chemotype diversity, we cluster each target's ligands by

121 be characterized as belonging to one of two chemotypes, dominated by either thujone or camphor.

122 ucture of MAL3-101 generated a collection of chemotypes, each modulating Hsp70 function, but exhibiti

123 Expansion of this chemotype enabled us to define the essential pharmacopho

124 The new chemotype ensued from a molecular simplification approac

125 This chemotype exhibits highly selective inhibition against A

126 sm for modulating the amount of multiple LOS chemotypes expressed in a single cell is not understood.

127 report herein a critical redesign of the HPD chemotype featuring an additional wing at the C5 positio

128 Access to the tashironin chemotype fills a gap in a comparison set of convulsive

129 reen to identify compound 1 (ML351), a novel chemotype for 12/15-LOX inhibition that has nanomolar po

130 This screen led to the discovery of a novel chemotype for 15-hLO-1 inhibition, which displays nM pot

131 Compound 6 represents a chemotype for allosteric activation of alpha7 nAChRs, wi

132 n effort to explore this novel cannabinergic chemotype for CB receptor binding affinity, in vitro and

133 Refinement of this chemotype for establishing structure-activity relationsh

134 amine) complexes have been prepared as a new chemotype for potential anticancer agents.

135 covery of isoquinoline-1,3-dione as a viable chemotype for selectively inhibiting TDP2.

136 Together, our findings provide a novel chemotype for targeting canonical Wnt/beta-catenin signa

137 yrrole represents a new, biologically active chemotype for the colchicine site on tubulin.

138 r affinity, indicating the potential of this chemotype for the development of further promising PET r

139 al high throughput screen identified a novel chemotype for the positive allosteric modulation (PAM) o

140 high-throughput campaigns to identify novel chemotypes for combination therapies to treat multidrug-

141 ets from our initial effort as well as three chemotypes for DHFR from M. tuberculosis are reported.

142 ibitors of LTA4H representing multiple novel chemotypes for modulating leukotriene biosynthesis.

143 Together, we present indirubins as novel chemotypes for the development of 5-LO inhibitors, the i

144 ies that led to the discovery of 1 and other chemotypes for which resistance maps to the NS5A protein

145 The discovery of a new zinc binding chemotype from screening a nonbiased fragment library is

146 This provided a novel lead chemotype from which we have designed more potent CDK2 i

147 ty fingerprints can identify novel bioactive chemotypes from known drugs.

148 ese nodes, and quickly distinguish promising chemotypes from less interesting or problematic ones.

149 activity and assist in the generation of new chemotypes from these intermediates, several iminium eth

150 A hydroxyamidine chemotype has been discovered as a key pharmacophore in

151 crocyclization of a 6-carboxylic acid indole chemotype has yielded potent and selective finger-loop i

152 criptase (NNRTIs) representing eight diverse chemotypes have been correlated with their anti-HIV acti

153 headgroup and lipophilic tail, a variety of chemotypes have been found to show S1P1 receptor agonism

154 ree novel PPAR scaffolds displaying distinct chemotypes have been identified, namely, 5-(4-(benzyloxy

155 Unfortunately, compounds containing these chemotypes have been published as screening actives in r

156 Although numerous chemotypes have been reported to inhibit HIV RNase H bio

157 mall-molecule inhibitors of Hsp90 of diverse chemotypes have shown potent antitumor activity in a wid

158 Because ARI-809 is a novel chemotype highly selective for aldose reductase, these r

159 ity to a reference ligand but with different chemotypes, i.e., "scaffold hopping".

160 s enzymatic inhibition for several prominent chemotypes identified by this HTS, including some pan-as

161 Chemotypes identified from screening have been limited a

162 es of polar extracts of carvone and linalool chemotypes, identified by GC-MS analyses of the essentia

163 t associations between p16 mutant status and chemotypes implicated in cell cycle control, and extende

164 or aromatic groups attached to the thioether chemotype in TFKs, can be developed for use in in vivo e

165 ve compounds and efficiently discovers novel chemotypes in comparison with commonly used diversity-si

166 et prediction with respect to representative chemotypes in large (>200) compound sets, in comparison

167 udy of degraders with divergent BRD9-binding chemotypes in models of acute myeloid leukemia resolves

168 -based methods may prioritize weak-but-novel chemotypes in unbiased library screens.

169 ment of BRD4 inhibitors by focusing on their chemotypes, in vitro and in vivo activity, selectivity,

170 number of tandem processes leading to novel chemotypes including aza-Prins/intramolecular Friedel-Cr

171 This compound is a new drug chemotype inhibiting human ACC2 with 2.8 muM IC(50) and

172 roperties profiling of 4c and show that this chemotype inhibits the T. cruzi CYP51 enzyme, an observa

173 The particular chemotypes investigated were carboxy alkyl esters (CAE)

174 reviously reported that the 6-aminoquinolone chemotype is a privileged scaffold to obtain antibacteri

175 A potential liability with this chemotype is the formation of a reactive metabolite whic

176 ry, is constrained by our ability to explore chemotypes; it would be expanded by orders of magnitude

177 tly needed on the full diversity of Cannabis chemotypes known to be available to the public.

178 tographic profile pointed to three different chemotypes: linalool/eugenol, neral/geranial, and estrag

179 inorganic vanadate (Mg.ADP.Vi) and the rough-chemotype lipopolysaccharide, Ra LPS.

180 re potently adjuvantic, suggesting that this chemotype may be a safe and effective adjuvant.

181 The discovery of this chemotype may provide a platform toward understanding TD

182 al exploration of the sulfonyl acrylonitrile chemotype may result in useful inhibitors for other memb

183 Here we explore whether novel chemotypes may be discovered for the A(2A) adenosine rec

184 A novel chemotype of ADAM17-selective probes was discovered from

185 l structures, our SAR analysis of the common chemotype of AT-076 suggests rational approaches to modu

186 A pyrazinone-based chemotype of CRF(1) receptor antagonists was discovered.

187 nstrated that derivative 19 represents a new chemotype of FXR modulator, whereas alcohol 6, with a si

188 A known chemotype of H(3) receptor ligand was explored for devel

189 lamino-thiazolo[5,4-d]pyrimidines as a novel chemotype of non-nucleoside partial agonists for the A2A

190 reverse transcriptase (RT) inhibitors, a new chemotype of nonhydrolyzable purine diphosphate mimic wa

191 In conclusion, our approach has led to a new chemotype of promising antiproliferative compounds with

192 inoline-6-carboxamide derivatives as a novel chemotype of selective cannabinoid CB(2) receptor agonis

193 n the discovery of a fully synthetic, potent chemotype of sigma ligands.

194 inhibitors for ATX have resembled the lipid chemotype of the native ligand; however, a small number

195 ad superior performance in enriching for the chemotype of the refinement ligand.

196 Our results show that the two chemotypes of C. islandica are clearly distinguishable f

197 Neither of them could discriminate chemotypes of C. islandica.

198 We have identified two chemotypes of CREBBP bromodomain ligands by fragment-bas

199 the rapid discovery and optimization of new chemotypes of EthR ligands starting from a fragment.

200 were used to guide the identification of new chemotypes of HCV NS5B inhibitors.

201 for both indications, raising demand for new chemotypes of KOR antagonists as well as G-protein-biase

202 dentifying novel fragment-like and lead-like chemotypes of KOR ligands.

203 Infusions and decoctions of three chemotypes of Lippia alba (Mill.) N. E. Brown (Verbenace

204 ith DNA barcoding to distinguish species and chemotypes of the C. islandica species complex.

205 study tested the hypothesis that hydrophilic chemotypes of the medicinal vine Uncaria tomentosa (UT)

206 docking campaigns can find ligands with new chemotypes, often revealing the new biology that may be

207 To determine if this adverse event was chemotype- or mechanism-based, we evaluated a distinct s

208 ter-containing ('Criolla'), and intermediate chemotypes ('Pococi' and 'Silvestre').

209 tro ADME assays demonstrated that this novel chemotype possesses largely favorable physicochemical pr

210 tane)carboxamide [(+)-KF4, (+)-5] as a novel chemotype possessing potent antagonist activity at the d

211 ly disclosed in the patent literature into a chemotype previously used for the preparation of muscari

212 d has successfully identified novel distinct chemotypes primed for development as new agents against

213 A) method was used to generate the consensus chemotype profiles for each transgenic line.

214 We have defined the wALADin chemotypes responsible for either inhibition or stimulat

215 A phenyl dimethyl isoxazole chemotype resulting from a focused fragment screen has b

216 and metabolite profiles of eight opium poppy chemotypes revealed four cytochrome P-450s, three from t

217 lyl acetate; the second was characterized by chemotypes rich in cymyl-compounds, mainly carvacrol, th

218 development, it remains unclear if all these chemotypes share a common mechanism of action.

219 on and identification of such thiol-reactive chemotypes should accelerate triage of nuisance compound

220 The alkylation signatures of the two chemotypes show significant overlap (ca. 90 %) both qual

221 t DCs, synthetic MLA of the Escherichia coli chemotype (sMLA) showed the same activity as its diphosp

222 tive binding mode is augmented by unexpected chemotype-specific contacts with amino acid residues Asn

223 Chemotype-specific differences in selective constraint a

224 ndividual signal inducers have emerged to be chemotype-specific.

225 entially novel mode of action and a distinct chemotype support the clinical development of SC83288, a

226 mental results validate this use of ROCS for chemotype switching or "lead hopping" and suggest that i

227 ing studies suggested that this piperazinone chemotype targets the HCV nonstructural protein NS4B.

228 l composition of the constituents of L. alba chemotypes' teas.

229 may be amenable to modulation using generic chemotypes, termed "proteomimetics", which can be assemb

230 publishing a collection of 400 antimalarial chemotypes, termed the "Malaria Box".

231 the identification of a new monophosphonate chemotype that bind in an allosteric pocket of hFPPS.

232 pyrazolopyridazinones as a novel, unrelated chemotype that binds to the prenyl-binding pocket of PDE

233 n of which appears to define a new Theonella chemotype that can be found in deeper waters.

234 Here we describe a new antimalarial chemotype that combines the haem-targeting character of

235 Alzheimer's disease (AD) utilizes an anilide chemotype that engages a key residue (Gly230) in the BAC

236 discovery of a highly potent biarylimidazole chemotype that established a potency benchmark in replic

237 unctional profiling of the 2-aminopyrimidine chemotype that has advanced to the clinic for allergy, a

238 ilot screen of 801 compounds yielded a novel chemotype that increased the release of sAPPalpha 2-fold

239 covery of a 2-(phenoxypyridine)-3-phenylurea chemotype that inhibited ADP-mediated platelet aggregati

240 ch has enabled the identification of a novel chemotype that selectively targets the HIV transactivati

241 series containing an unusual acyl guanidine chemotype that was originally synthesized as part of a 6

242 wledge yielded a weakly potent but tractable chemotype that was rapidly progressed into a series with

243 To expand the repertoire of chemotypes that activate HRI, we screened a approximatel

244 rich core structures may be reorganized into chemotypes that are distinctly different from the parent

245 lting in the identification of several novel chemotypes that are potent and selective MCHR1 antagonis

246 ing, but there are surprisingly few distinct chemotypes that are specific for SUR1-containing KATP ch

247 l trials, and preclinical discoveries of new chemotypes that bind to distinct regions in the protein

248 und collections and potentially identify new chemotypes that could deliver the same antiparasitic pro

249 ogs, and may also lead to discovery of novel chemotypes that exploit subtle differences in protein co

250 s revealed significant differences among the chemotypes that should be taken into account in the uses

251 ied approximately 100 hits and four distinct chemotypes, the most promising of which contained the qu

252 vation by ligands representing four distinct chemotypes: the peptide dynorphin A(1-17), the arylaceta

253 of this platform toward the discovery of new chemotypes through multidimensional reaction screening.

254 This myxobacterial chemotype thus offers an interesting starting point for

255 h that each ligand represents its own unique chemotype, thus ensuring that each similarity recognitio

256 ogues to demonstrate the amenability of this chemotype to achieving a suitable pharmacokinetic (PK) p

257 Herein we disclose the evolution of this chemotype to address these issues.

258 In search for a novel chemotype to develop topoisomerase I (Top1) inhibitors,

259 we identified naphthamide 3a as a different chemotype to inhibit CREB's transcription activity.

260 Plants may use chemotypes to distinguish relatives from strangers.

261 olecules, allowing for direct correlation of chemotypes to phenotypes.

262 These fell into five chemotypes: two were prioritized by scoring among the to

263 nd the synaptic inputs of identified JG cell chemotypes using mice expressing green fluorescent prote

264 hibition, determine the selectivity for this chemotype versus related reductase enzymes, and present

265 high-affinity CXCR3 antagonists of distinct chemotypes: VUF11211 [(S)-5-chloro-6-(4-(1-(4-chlorobenz

266 A phenolic chemotype was also identified in fragment screening and

267 The chirality of the most potent chemotype was demonstrated to be important in its bindin

268 channel activity inherent within the initial chemotype was guided through modulation of physicochemic

269 havior in the HTS and by clustering, and one chemotype was prioritized by both approaches.

270 tructure-activity relationship study of this chemotype was undertaken.

271 tion of the core molecular structure of this chemotype, we define the essential pharmacophore, establ

272 g from the physicochemical properties of the chemotype, we undertook structure based molecular design

273 To discover new antimalarial chemotypes, we have used a phenotypic forward chemical g

274 ed to develop chemoselective access to boron chemotypes, we report herein the synthesis of alpha- and

275 targets, representative members of the four chemotypes were added to aggregation reactions, where th

276 For example, new chemotypes were discovered as antagonists of various GPC

277 lyses of parents and offspring revealed that chemotypes were highly heritable.

278 Twelve distinct chemotypes were identified and briefly examined leading

279 Several small molecule inhibitors with new chemotypes were identified, and compound 23 containing a

280 70 compounds that comprised the initial hit chemotypes were subsequently sourced from the full CSIRO

281 Among the most interesting chemotypes were the 5-aminosalicylates, which docked in

282 Three distinct basil chemotypes were used to examine the molecular mechanisms

283 I-19), both derived from a thienopyrimidinyl chemotype, were selected to explore their antileukemic p

284 ng a selection of nonclassical CA II binding chemotypes, were identified.

285 hesized using this reaction, yielded a novel chemotype which inhibited glycolytic ATP production by b

286 rb known as 'cidreira' that presents several chemotypes which exhibit different chemical profile and

287 his pocket to generate a novel low nanomolar chemotype, which did not interact with the catalytic res

288 und crystal structures and uncovered a novel chemotype with a unique and highly conserved mode of int

289 esulting tricyclic compounds are interesting chemotype with natural product resemblance and may find

290 data indicate that CC-5079 represents a new chemotype with novel mechanisms of action and that it ha

291 183240 designates the heterocyclic urea as a chemotype with potentially excessive protein reactivity

292 idazol-2-amines represent a novel, alternate chemotype with pure TLR8-agonistic activities and will l

293 rein, we report our efforts on a sulfonamide chemotype with the aim to generate liver selective GK ac

294 sisted of acyclic (linalool/linalyl acetate) chemotypes with a predominant presence of linalyl acetat

295 bilayers composed of LPSs from two bacterial chemotypes with different sensitivities to such antibiot

296 labria to plan programs for the selection of chemotypes with new and specific uses.

297 ll biological analyses revealed two distinct chemotypes with selectivity for Tnks enzymes.

298 an effective tool for discovery of new lead chemotypes with therapeutically relevant functional prof

299 the BRPF1 bromodomain which resulted in six chemotypes with very favorable ligand efficiency (0.45-0

300 ctivity of 18 test compounds, with different chemotypes, with a root-mean-square error of 0.68 pKB un