SCHEMBL7651698

SCHEMBL7651698

COc1cc(N(C(C)=O)c2ccc([C@@H](CC(=O)O)NC(=O)c3ccccc3)cc2)ccc1NC(=O)Nc1ccccc1C

nearest known ligand 0.49

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 7/20 0.49
ITGA4 P13612 7/20 0.49
ITGB7 P26010 1/20 0.46
CTSA P10619 6/20 0.43
MEN1 O00255 4/20 0.42
KMT2A Q03164 4/20 0.42
GAA P10253 1/20 0.42
LMNA P02545 1/20 0.42
CYP3A4 P08684 1/20 0.42
MAPT P10636 1/20 0.42
CYP2C9 P11712 1/20 0.42
CYP2C19 P33261 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
TAS1R3 Q7RTX0 2/20 0.40
TAS1R1 Q7RTX1 2/20 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
SCHEMBL7651701 1.00 ITGB1 (0.49) ITGB1ITGA4ITGB7CTSAMEN1
SCHEMBL7646244 0.96 ITGA4 (0.47) ITGB1ITGA4ITGB7CTSAMEN1
SCHEMBL7646241 0.96 ITGA4 (0.47) ITGB1ITGA4ITGB7CTSAMEN1
SCHEMBL7646191 0.94 ITGB1 (0.45) ITGB1ITGA4ITGB7MEN1KMT2A
SCHEMBL7646186 0.94 ITGB1 (0.45) ITGB1ITGA4ITGB7MEN1KMT2A
SCHEMBL7644620 0.94 ITGB1 (0.49) ITGB1ITGA4ITGB7CTSAMEN1
SCHEMBL7422471 0.94 ITGB1 (0.49) ITGB1ITGA4ITGB7CTSAMEN1
SCHEMBL7390822 0.92 ITGB1 (0.45) ITGB1ITGA4ITGB7CTSAMAPT
SCHEMBL7648050 0.92 ITGB1 (0.45) ITGB1ITGA4ITGB7CTSAMAPT
SCHEMBL5700984 0.92 ITGB1 (0.51) ITGB1ITGA4ITGB7CTSAMEN1

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