SCHEMBL10119294

SCHEMBL10119294

O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccnc3)cc2)cc1)[C@@H]1CCCN1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 1/20 0.41
ITGAV P06756 1/20 0.41
ITGA2B P08514 1/20 0.41
RHOC P08134 1/20 0.41
RHOA P61586 1/20 0.41
TRPV1 Q8NER1 1/20 0.41
ROCK2 O75116 2/20 0.41
SCN3A Q9NY46 2/20 0.40
SCN9A Q15858 1/20 0.40
JAK2 O60674 2/20 0.40
PDGFRB P09619 2/20 0.40
FLT3 P36888 2/20 0.40
IKBKB O14920 1/20 0.40
KIT P10721 1/20 0.40
PDGFRA P16234 1/20 0.40
FLT1 P17948 1/20 0.40
RPS6KB1 P23443 1/20 0.40
JAK1 P23458 1/20 0.40
TYK2 P29597 1/20 0.40
FLT4 P35916 1/20 0.40

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
SCHEMBL845297 0.91 RHOC (0.48) RHOCRHOATRPV1ROCK2VNN1
SCHEMBL873223 0.89 RHOC (0.43) RHOCRHOATRPV1ROCK2SCN3A
SCHEMBL845234 0.85 RHOC (0.43) RHOCRHOATRPV1ROCK2VNN1
SCHEMBL845461 0.84 PREP (0.44) RHOCRHOATRPV1ROCK2VNN1
SCHEMBL844960 0.84 DPP4 (0.43) RHOCRHOATRPV1ROCK2VNN1
SCHEMBL872436 0.84 DPP4 (0.43) RHOCRHOATRPV1ROCK2VNN1
SCHEMBL10119636 0.83 CYP2C9 (0.38) TRPV1ROCK2SCN3ASCN9AJAK2
SCHEMBL10119551 0.83 DHODH (0.40) TRPV1ROCK2SCN3ASCN9AJAK2
SCHEMBL845231 0.82 HCRTR1 (0.43) RHOCRHOATRPV1ROCK2VNN1
SCHEMBL10222762 0.82 DHODH (0.45) ITGB3ITGAVITGA2BROCK2SCN3A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8143288-B2 Inhibitors of HCV replication BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-27 US disclosed