SCHEMBL3477645

SCHEMBL3477645

CNC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C

nearest known ligand 0.58

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CTSS P25774 6/20 0.58
CTSK P43235 5/20 0.58
PPARG P37231 1/20 0.52
PPARA Q07869 1/20 0.52
MMP1 P03956 2/20 0.47
MMP3 P08254 1/20 0.47
CTSL P07711 3/20 0.47
CTSB P07858 1/20 0.47
ITGA4 P13612 1/20 0.45
ITGB7 P26010 1/20 0.45
MMP2 P08253 1/20 0.45
MMP9 P14780 1/20 0.45
MMP8 P22894 1/20 0.45
PSMB10 P40306 1/20 0.44
BCL2 P10415 2/20 0.44
MCL1 Q07820 1/20 0.44
HDAC8 Q9BY41 1/20 0.44

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
SCHEMBL6808320 0.94 PPARG (0.57) CTSSCTSKPPARGPPARAMMP1
SCHEMBL6808317 0.94 PPARG (0.57) CTSSCTSKPPARGPPARAMMP1
SCHEMBL6803377 0.91 CTSS (0.57) CTSSCTSKPPARGPPARACTSL
SCHEMBL6803380 0.91 CTSS (0.57) CTSSCTSKPPARGPPARACTSL
SCHEMBL5188418 0.88 CTSS (0.72) CTSSCTSKPPARAMMP1CTSL
SCHEMBL7273440 0.88 CTSS (0.72) CTSSCTSKPPARAMMP1CTSL
SCHEMBL5188769 0.88 CTSS (0.72) CTSSCTSKPPARAMMP1CTSL
SCHEMBL14552051 0.86 PPARG (0.54) CTSSCTSKPPARGPPARACTSL
SCHEMBL31213493 0.85 CTSS (0.54) CTSSCTSKPPARGPPARACTSL
SCHEMBL3477448 0.85 CTSS (0.62) CTSSCTSKMMP1CTSLCTSB

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7769575-B2 Three dimensional coordinates of HPTPbeta Warner Chilcott, LLC (US) 2010-08-03 US disclosed
US-20100030487-A1 THREE DIMENSIONAL COORDINATES OF HPTPbeta Aerpio Pharmaceuticals, Inc. 2010-02-04 US disclosed