SCHEMBL7790178

SCHEMBL7790178

N=C(N)NN(c1cccc(C(CC(=O)O)NC(=O)c2ccc(F)cc2)c1)S(=O)(=O)c1ccccc1

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CTSA P10619 6/20 0.41
ITGB3 P05106 4/20 0.41
ITGA2B P08514 4/20 0.41
MAPT P10636 2/20 0.41
MAPK1 P28482 1/20 0.40
ITGAV P06756 1/20 0.40
EEF2K O00418 1/20 0.39
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
NPC1 O15118 1/20 0.39
CYP26A1 O43174 1/20 0.39
MMP12 P39900 1/20 0.38
F10 P00742 1/20 0.38

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
SCHEMBL7194899 0.94 ITGB3 (0.44) CTSAITGB3ITGA2BMAPTMAPK1
SCHEMBL7781206 0.92 ITGB3 (0.42) CTSAITGB3ITGA2BMAPTMAPK1
SCHEMBL7781180 0.91 EEF2K (0.46) CTSAITGB3ITGA2BEEF2KF10
SCHEMBL7789969 0.91 CYP26A1 (0.42) CTSAITGB3ITGA2BMAPTCYP26A1
SCHEMBL7785658 0.89 LMNA (0.44) CTSAITGB3ITGA2BMAPTMAPK1
SCHEMBL7788749 0.89 ITGB3 (0.44) CTSAITGB3ITGA2BMAPTMEN1
SCHEMBL7788355 0.88 MMP12 (0.47) ITGB3ITGA2BITGAVMMP12F10
SCHEMBL7786214 0.88 S1PR3 (0.41) CTSAITGB3ITGA2BMEN1KMT2A
SCHEMBL7786241 0.87 CTSA (0.46) CTSAITGB3ITGA2BITGAVMEN1
SCHEMBL7790073 0.87 CYP26A1 (0.46) CTSAITGB3ITGA2BMAPTITGAV

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
EP-1147079-A2 BETA-PHENYLALANINE DERIVATIVES AS INTEGRIN ANTAGONISTS Bayer Aktiengesellschaft (DE) 2001-10-24 EP disclosed
WO-2000041469-A2 β-PHENYLALANINE DERIVATIVES AS INTEGRIN ANTAGONISTS BAYER AKTIENGESELLSCHAFT (DE) 2000-07-20 WO disclosed