SCHEMBL7645576

SCHEMBL7645576

COc1cc(N(C(C)=O)c2ccc([C@@H](CC(=O)O)NC(=O)CN)cc2)ccc1NC(=O)Nc1ccccc1C

nearest known ligand 0.51

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 11/20 0.51
ITGA4 P13612 11/20 0.51
ITGB7 P26010 1/20 0.47
MEN1 O00255 3/20 0.41
KMT2A Q03164 3/20 0.41
GAA P10253 1/20 0.41
POLB P06746 2/20 0.41
ALDH1A1 P00352 1/20 0.40
MAPT P10636 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
SMN1; SMN2 Q16637 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
SCHEMBL7645582 1.00 ITGB1 (0.51) ITGB1ITGA4ITGB7MEN1KMT2A
SCHEMBL7427298 0.92 ITGB1 (0.51) ITGB1ITGA4ITGB7MEN1KMT2A
SCHEMBL7646935 0.92 ITGB1 (0.51) ITGB1ITGA4ITGB7MEN1KMT2A
SCHEMBL5700984 0.92 ITGB1 (0.51) ITGB1ITGA4ITGB7MEN1KMT2A
SCHEMBL5700989 0.92 ITGB1 (0.51) ITGB1ITGA4ITGB7MEN1KMT2A
SCHEMBL5700996 0.91 ITGB1 (0.51) ITGB1ITGA4ITGB7MEN1KMT2A
Water SCHEMBL7651153 0.91 ITGB1 (0.51) ITGB1ITGA4ITGB7MEN1KMT2A
Water SCHEMBL7651150 0.91 ITGB1 (0.51) ITGB1ITGA4ITGB7MEN1KMT2A
SCHEMBL5700993 0.91 ITGB1 (0.51) ITGB1ITGA4ITGB7MEN1KMT2A
SCHEMBL5701054 0.90 ITGB1 (0.49) ITGB1ITGA4ITGB7MEN1KMT2A

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-6479519-B1 INHIBITORS OF CELL ADHESION; TREATMENT OF ASTHMA OR INFLAMMATORY BOWEL DISEASE AVENTIS PHARMA LIMITED (GB) 2002-11-12 US disclosed