SCHEMBL2497436

SCHEMBL2497436

CC(C)(C)N(C(=O)O)c1ccc(C(F)(F)F)cc1

nearest known ligand 0.46

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 1/20 0.44
CES2 O00748 1/20 0.44
CES1 P23141 1/20 0.44
TRPV1 Q8NER1 1/20 0.44
MTOR P42345 1/20 0.43
SRD5A2 P31213 1/20 0.43
NR4A1 P22736 1/20 0.42
NR4A2 P43354 1/20 0.42
NR4A3 Q92570 1/20 0.42
NPC1 O15118 1/20 0.42
RAB9A P51151 1/20 0.42
LMNA P02545 1/20 0.41
HTT P42858 1/20 0.41
KIF11 P52732 2/20 0.40
APP P05067 1/20 0.40
DHODH Q02127 1/20 0.39
PTPN1 P18031 1/20 0.39
TGM2 P21980 1/20 0.39
ALDH1A1 P00352 1/20 0.38

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL1814770 0.84 NR1H3 (0.51)
SCHEMBL1820443 0.84 SMN1; SMN2 (0.57) LMNAHTT
SCHEMBL19281534 0.84 NR1H3 (0.51)
SCHEMBL1971966 0.81 TACR1 (0.45) CES2LMNAALDH1A1
SCHEMBL5480662 0.81 RECQL (0.41) CES2CES1NPC1RAB9ALMNA
SCHEMBL2257964 0.80 NR1H2 (0.55)
SCHEMBL23636332 0.80 TP53 (0.48) CES2SRD5A2RAB9ALMNAHTT
SCHEMBL1812150 0.79 NR1H2 (0.44) NPC1RAB9A
SCHEMBL1530165 0.79 ESR1 (0.39) CES2MTORLMNAHTTAPP
SCHEMBL1810316 0.78 HSD11B1 (0.40) NPC1RAB9AALDH1A1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1694658-B1 METHOD FOR THE PRODUCTION OF A THIAZOLO [3,4,5-DE] [4,1]BENZOTHIAZEPINE-TYPE PRODUCT AVENTIS PHARMA SA (FR) 2009-02-25 EP claimed
US-20080275044-A1 Vanilloid receptor ligands, pharmaceutical compositions containing them, process for making them and use thereof for treating pain and other conditions GRUENENTHAL GMBH (DE) 2008-11-06 US claimed
US-8735426-B2 Vanilloid receptor ligands, pharmaceutical compositions containing them, process for making them and use thereof for treating pain and other conditions GRUENENTHAL GMBH (DE) 2014-05-27 US disclosed
US-8030499-B2 1,3-dihydro-2H-indole-2-one compound and pyrrolidine-2-one compound fused with aromatic heterocycle TAISHO PHARMACEUTICAL CO., LTD. (JP) 2011-10-04 US disclosed
US-20100016285-A1 HETEROCYCLIDENE-N-(ARYL) ACETAMIDE DERIVATIVE MOCHIDA PHARMACEUTICAL CO., LTD. (JP) 2010-01-21 US disclosed
EP-2134692-A2 QUINOLINE DERIVATIVES AND PHARMACEUTICAL COMPOSITIONS COMPRISING THEM FOR SELECTIN INHIBITION Wyeth a Corporation of the State of Delaware (US) 2009-12-23 EP disclosed
US-7528124-B2 1,3-dihydro-2H-indol-2-one derivative TAISHO PHARMACEUTICAL CO., LTD. (JP) 2009-05-05 US disclosed
US-20080318923-A1 1,3-Dihydro-2H-Indole-2-One Compound and Pyrrolidine-2-One Compound Fused With Aromatic Heterocycle TAISHO PHARMACEUTICAL CO., LTD. (JP) 2008-12-25 US disclosed
US-20080275044-A1 Vanilloid receptor ligands, pharmaceutical compositions containing them, process for making them and use thereof for treating pain and other conditions GRUENENTHAL GMBH (DE) 2008-11-06 US disclosed
US-20080255192-A1 2-(1-(4-chlorophenyl)cyclopropyl)-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid; antiinflammtory agents; antagonists of the mammalian adhesion proteins WYETH (US) 2008-10-16 US disclosed
WO-2008121817-A2 QUINOLINE DERIVATIVES AND PHARMACEUTICAL COMPOSITIONS COMPRISING THEM FOR SELECTIN INHIBITION WYETH (US) 2008-10-09 WO disclosed
US-20060276449-A1 1,3-Dihydro-2h-indol-2-one derivative TAISHO PHARMACEUTICAL CO., LTD. (JP) 2006-12-07 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (5 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20080275044-A1 Vanilloid receptor ligands, pharmaceutical compositions containing them, process for making them and use thereof for treating pain and other conditions TRPV1, TRPV2, TRPV3 EPHX2 2111/4885CES2 2291/4885CES1 2886/4885
US-20100016285-A1 HETEROCYCLIDENE-N-(ARYL) ACETAMIDE DERIVATIVE CCNY, CCND3, NSD3 EPHX2 1258/4885CES2 1628/4885CES1 1529/4885
US-20060276449-A1 1,3-Dihydro-2h-indol-2-one derivative AVPR1B, AVPR2, AVPR1A EPHX2 4595/4885CES2 3872/4885CES1 3689/4885
US-20080255192-A1 2-(1-(4-chlorophenyl)cyclopropyl)-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid; antiinflammtory agents; antagonists of the mammalian adhesion proteins VCAM1, ICAM1, SELE EPHX2 481/4885CES2 1238/4885CES1 1128/4885
US-20080318923-A1 1,3-Dihydro-2H-Indole-2-One Compound and Pyrrolidine-2-One Compound Fused With Aromatic Heterocycle AVPR1B, AVPR1A, AVPR2 EPHX2 3303/4885CES2 3531/4885CES1 3264/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.