SCHEMBL7501047

SCHEMBL7501047

O=C(O)/C=C/c1cccc(CNC(=O)c2cc(NC3=NCCN3)cc(C(F)(F)F)c2)c1

nearest known ligand 0.52

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 11/20 0.52
ITGAV P06756 11/20 0.52
ITGA2B P08514 11/20 0.52
ITGB1 P05556 5/20 0.51
ITGB5 P18084 5/20 0.51
WDR5 P61964 3/20 0.45
CHRM3 P20309 2/20 0.43
AKR1C3 P42330 2/20 0.43
MEN1 O00255 1/20 0.41
PLA2G1B P04054 1/20 0.41
CYP1A2 P05177 1/20 0.41
CYP3A4 P08684 1/20 0.41
GAA P10253 1/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2C19 P33261 1/20 0.41
KMT2A Q03164 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
ATG4B Q9Y4P1 1/20 0.41

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
SCHEMBL7501057 1.00 ITGB3 (0.52) ITGB3ITGAVITGA2BITGB1ITGB5
SCHEMBL7501794 0.95 ITGB3 (0.55) ITGB3ITGAVITGA2BITGB1ITGB5
SCHEMBL7501789 0.95 ITGB3 (0.55) ITGB3ITGAVITGA2BITGB1ITGB5
SCHEMBL8443562 0.92 ITGB3 (0.51) ITGB3ITGAVITGA2BITGB1ITGB5
SCHEMBL7497420 0.90 ITGB3 (0.46) ITGB3ITGAVITGA2BITGB1ITGB5
SCHEMBL7497424 0.90 ITGB3 (0.46) ITGB3ITGAVITGA2BITGB1ITGB5
SCHEMBL7496771 0.87 ITGB3 (0.67) ITGB3ITGAVITGA2BITGB1ITGB5
SCHEMBL7496776 0.87 ITGB3 (0.67) ITGB3ITGAVITGA2BITGB1ITGB5
SCHEMBL7499351 0.85 ITGB3 (0.47) ITGB3ITGAVITGA2BITGB1ITGB5
SCHEMBL7499353 0.85 ITGB3 (0.47) ITGB3ITGAVITGA2BITGB1ITGB5

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-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