SCHEMBL7905098

SCHEMBL7905098

CC(=O)N1CC(=S)C[C@H]1C(=O)O.N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O

nearest known ligand 0.50

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 20/20 0.50
ITGA4 P13612 20/20 0.50
ITGA2 P17301 1/20 0.48
ITGB7 P26010 1/20 0.48

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
SCHEMBL7905121 0.92 ITGA4 (0.42) ITGB1ITGA4ITGA2ITGB7
SCHEMBL7908666 0.91 ITGB1 (0.52) ITGB1ITGA4
SCHEMBL7896693 0.90 ITGB1 (0.47) ITGB1ITGA4ITGA2ITGB7
SCHEMBL7908862 0.89 ALDH1A1 (0.46) ITGB1ITGA4
SCHEMBL7905211 0.88 ITGB1 (0.43) ITGB1ITGA4ITGA2ITGB7
SCHEMBL7896690 0.87 ITGB1 (0.42) ITGB1ITGA4ITGA2ITGB7
SCHEMBL7896749 0.86 ITGA4 (0.52) ITGB1ITGA4ITGA2ITGB7
SCHEMBL7906197 0.86 CCR2 (0.44) ITGB1ITGA4
SCHEMBL7902838 0.85 ITGB1 (0.43) ITGB1ITGA4ITGA2ITGB7
SCHEMBL7896707 0.84 GAA (0.45) ITGB1ITGA4

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
US-6197794-B1 ANTIINFLAMAMTORY AGENTS; IMMUNOLOGY DISEASES CELLTECH THERAPEUTICS LIMITED (GB) 2001-03-06 US claimed
US-6197794-B1 ANTIINFLAMAMTORY AGENTS; IMMUNOLOGY DISEASES CELLTECH THERAPEUTICS LIMITED (GB) 2001-03-06 US disclosed