SCHEMBL7905121

SCHEMBL7905121

CC(=O)N1CC(=S)C[C@H]1C(=O)O.N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cc(Cl)cc2Cl)cc1)C(=O)O

nearest known ligand 0.42

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 18/20 0.42
ITGB1 P05556 17/20 0.42
ITGA2 P17301 1/20 0.40
ITGB7 P26010 1/20 0.40
ITGB3 P05106 1/20 0.38
ITGAV P06756 1/20 0.38
ITGA2B P08514 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
SCHEMBL7905098 0.92 ITGB1 (0.50) ITGA4ITGB1ITGA2ITGB7
SCHEMBL7908666 0.91 ITGB1 (0.52) ITGA4ITGB1
SCHEMBL7906197 0.90 CCR2 (0.44) ITGA4ITGB1ITGB3ITGAVITGA2B
SCHEMBL7896620 0.87 DPP4 (0.35)
SCHEMBL7896693 0.86 ITGB1 (0.47) ITGA4ITGB1ITGA2ITGB7ITGB3
SCHEMBL7908862 0.84 ALDH1A1 (0.46) ITGA4ITGB1ITGB3ITGAVITGA2B
SCHEMBL6931396 0.84 SLC7A5 (0.34) ITGA4ITGB1ITGB7ITGB3ITGA2B
SCHEMBL7906194 0.82 ITGA4 (0.41) ITGA4ITGB1ITGB3ITGAVITGA2B
SCHEMBL7896749 0.82 ITGA4 (0.52) ITGA4ITGB1ITGA2ITGB7ITGB3
SCHEMBL7905211 0.82 ITGB1 (0.43) ITGA4ITGB1ITGA2ITGB7ITGB3

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