SCHEMBL7429626

SCHEMBL7429626

COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)N(C)C(=O)CCC(=O)O)cn2)ccc1NC(=O)Nc1ccccc1C

nearest known ligand 0.59

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 16/20 0.59
ITGA4 P13612 16/20 0.59
CHEK1 O14757 1/20 0.40
WNT3A P56704 1/20 0.40
MEN1 O00255 1/20 0.40
KMT2A Q03164 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
SCHEMBL7421315 0.96 ITGB1 (0.57) ITGB1ITGA4CHEK1WNT3A
SCHEMBL7429378 0.93 ITGA4 (0.59) ITGB1ITGA4CHEK1WNT3AMEN1
SCHEMBL7420868 0.92 ITGA4 (0.61) ITGB1ITGA4CHEK1WNT3AMEN1
SCHEMBL7425511 0.91 ITGA4 (0.51) ITGB1ITGA4CHEK1MEN1KMT2A
SCHEMBL7476969 0.91 ITGA4 (0.60) ITGB1ITGA4CHEK1WNT3AMEN1
SCHEMBL7535880 0.90 ITGA4 (0.55) ITGB1ITGA4CHEK1WNT3A
SCHEMBL7425519 0.89 ITGA4 (0.54) ITGB1ITGA4CHEK1MEN1KMT2A
SCHEMBL7389985 0.89 ITGA4 (0.57) ITGB1ITGA4CHEK1WNT3A
SCHEMBL7381056 0.88 ITGA4 (0.57) ITGB1ITGA4CHEK1
SCHEMBL7389451 0.88 ITGA4 (0.54) ITGB1ITGA4CHEK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6479519-B1 INHIBITORS OF CELL ADHESION; TREATMENT OF ASTHMA OR INFLAMMATORY BOWEL DISEASE AVENTIS PHARMA LIMITED (GB) 2002-11-12 US disclosed
EP-1027328-A1 SUBSTITUTED ANILIDES Aventis Pharma Limited (GB) 2000-08-16 EP disclosed
WO-1999023063-A1 SUBSTITUTED ANILIDES AVENTIS PHARMA LIMITED (GB) 1999-05-14 WO disclosed