SCHEMBL7508481

SCHEMBL7508481

COc1cc(NC(=O)c2cc(NC=NN)cc(C(F)(F)F)c2)ccc1C=CC(=O)O

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 5/20 0.54
ITGAV P06756 5/20 0.54
ITGA2B P08514 5/20 0.54
RAF1 P04049 1/20 0.42
BRAF P15056 1/20 0.42
CYP1A1 P04798 3/20 0.41
CYP1B1 Q16678 3/20 0.41
MAPT P10636 5/20 0.40
PTPN1 P18031 1/20 0.40
KDM4E B2RXH2 3/20 0.39
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
ITGB1 P05556 1/20 0.39
ITGB5 P18084 1/20 0.39
POLB P06746 1/20 0.39
CA12 O43570 1/20 0.39
CA1 P00915 1/20 0.39
CA2 P00918 1/20 0.39
CA9 Q16790 1/20 0.39
NR1H4 Q96RI1 1/20 0.39

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
SCHEMBL7505436 0.86 ITGB3 (0.52) ITGB3ITGAVITGA2BBRAFMEN1
SCHEMBL7508464 0.85 ITGB3 (0.55) ITGB3ITGAVITGA2BRAF1BRAF
SCHEMBL7508474 0.85 ITGB3 (0.55) ITGB3ITGAVITGA2BRAF1BRAF
SCHEMBL7498527 0.83 HDAC3 (0.48) ITGB3ITGAVITGA2BITGB1ITGB5
SCHEMBL7497019 0.75 ITGB3 (0.68) ITGB3ITGAVITGA2BMAPTMEN1
SCHEMBL7499576 0.72 ITGB3 (0.69) ITGB3ITGAVITGA2BMAPTKDM4E
SCHEMBL7509256 0.72 ITGB3 (0.52) ITGB3ITGAVITGA2BMEN1KMT2A
SCHEMBL7502056 0.72 ITGB3 (0.53) ITGB3ITGAVITGA2BMAPTKMT2A
SCHEMBL7501345 0.71 ITGB3 (0.67) ITGB3ITGAVITGA2BMAPTMEN1
SCHEMBL7502636 0.71 ITGB3 (0.53) ITGB3ITGAVITGA2BBRAFITGB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0894084-B1 CINNAMIC ACID DERIVATIVES AND THEIR USE AS INTEGRIN ANTAGONISTS SEARLE & CO (US) 2002-06-26 EP claimed
EP-0894084-A1 CINNAMIC ACID DERIVATIVES AND THEIR USE AS INTEGRIN ANTAGONISTS G.D. SEARLE & CO. (US) 1999-02-03 EP claimed
WO-1997036860-A1 CINNAMIC ACID DERIVATIVES AND THEIR USE AS INTEGRIN ANTAGONISTS G.D. SEARLE & CO. (US) 1997-10-09 WO claimed
EP-0894084-B1 CINNAMIC ACID DERIVATIVES AND THEIR USE AS INTEGRIN ANTAGONISTS SEARLE & CO (US) 2002-06-26 EP disclosed
EP-0894084-A1 CINNAMIC ACID DERIVATIVES AND THEIR USE AS INTEGRIN ANTAGONISTS G.D. SEARLE & CO. (US) 1999-02-03 EP disclosed
WO-1997036860-A1 CINNAMIC ACID DERIVATIVES AND THEIR USE AS INTEGRIN ANTAGONISTS G.D. SEARLE & CO. (US) 1997-10-09 WO disclosed