SCHEMBL5698177

SCHEMBL5698177

Cc1nn(-c2ccc(NC(=O)Oc3cc(C(F)(F)F)nn3-c3cccc(C(N)=O)c3)cc2Br)c(=N)s1

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KLKB1 P03952 1/20 0.40
F10 P00742 9/20 0.39
F9 P00740 7/20 0.39
F2 P00734 7/20 0.39
PRSS1 P07477 7/20 0.39
PRSS2 P07478 7/20 0.39
PRSS3 P35030 7/20 0.39
KDM4E B2RXH2 1/20 0.37
ALDH1A1 P00352 1/20 0.37
NPY5R Q15761 1/20 0.35
MAPT P10636 3/20 0.35
SMN1; SMN2 Q16637 2/20 0.35
TP53 P04637 1/20 0.35

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
SCHEMBL5698171 0.89 F10 (0.46) KLKB1F10F9F2PRSS1
SCHEMBL6389204 0.87 F10 (0.51) KLKB1F10F9F2PRSS1
SCHEMBL5698180 0.83 F10 (0.47) F10F9F2
SCHEMBL5698190 0.80 F10 (0.46) KLKB1F10F9F2PRSS1
SCHEMBL5698167 0.79 F10 (0.44) KLKB1F10F9F2PRSS1
SCHEMBL5698139 0.79 F10 (0.42) KLKB1F10F9F2PRSS1
SCHEMBL5698263 0.79 F10 (0.40) KLKB1F10F9F2PRSS1
SCHEMBL6390603 0.75 F10 (0.60) KLKB1F10F9F2PRSS1
SCHEMBL5698221 0.74 F10 (0.47) KLKB1F10F9F2PRSS1
SCHEMBL5698136 0.73 F10 (0.46) KLKB1F10F9F2PRSS1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1679073-A1 2-(PHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID-N-4-(IMINO-HETEROCYCLYL)-PHENYL-AMIDE DERIVATIVES AND RELATES COMPOUNDS FOR USE AS INHIBITORS OF THE COAGULATION FACTORS XA AND/OR VIIA FOR TREATING THROMBOSES MERCK PATENT GmbH (DE) 2006-07-12 EP claimed
EP-1517685-A1 2-(PHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID-N-4-(THIOXO-HETEROCYCLYL)-PHENYL-AMIDE DERIVATIVES AND CORRESPONDING IMINO-HETEROCYCLYL DERIVATIVES AND RELATES COMPOUNDS FOR USE AS INHIBITORS OF THE COAGULATION FACTORS XA AND/OR VIIA FOR TREATING THROMBOSES MERCK PATENT GmbH (DE) 2005-03-30 EP claimed
WO-2004002477-A1 2-(PHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID-N-4-(THIOXO-HETEROCYCLYL)-PHENYL-AMIDE DERIVATIVES AND CORRESPONDING IMINO-HETEROCYCLYL DERIVATIVES AND RELATES COMPOUNDS FOR USE AS INHIBITORS OF THE COAGULATION FACTORS XA AND/OR VIIA FOR TREATING THROMBOSES MERCK PATENT GMBH (DE) 2004-01-08 WO claimed
EP-1679073-A1 2-(PHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID-N-4-(IMINO-HETEROCYCLYL)-PHENYL-AMIDE DERIVATIVES AND RELATES COMPOUNDS FOR USE AS INHIBITORS OF THE COAGULATION FACTORS XA AND/OR VIIA FOR TREATING THROMBOSES MERCK PATENT GmbH (DE) 2006-07-12 EP disclosed