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SCHEMBL23978552

SCHEMBL23978552

CN(Cc1ccccc1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccc(-c3cccc(CN(C)C(=O)NC[C@H](NC(=O)c4c(Cl)cc5c(c4Cl)CCN(CC4CC4)C5=O)C(=O)O)c3)cc1)C2=O)C(=O)O

nearest known ligand 0.39

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ ITGB2 P05107 16/20 0.39
▸ ICAM1 P05362 16/20 0.39
▸ ITGAL P20701 16/20 0.39
▸ ITGB1 P05556 2/20 0.37
▸ ITGA4 P13612 1/20 0.37
▸ ITGB7 P26010 1/20 0.37
▸ TACR1 P25103 1/20 0.35
▸ ITGA5 P08648 1/20 0.35

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
SCHEMBL23978703 0.93 ITGB2 (0.43) ITGB2ICAM1ITGALTACR1
SCHEMBL23979037 0.93 ITGB2 (0.43) ITGB2ICAM1ITGALTACR1
SCHEMBL23978595 0.89 ITGB2 (0.45) ITGB2ICAM1ITGAL
SCHEMBL30279298 0.89 ITGB2 (0.45) ITGB2ICAM1ITGAL
SCHEMBL23979035 0.89 ITGB2 (0.45) ITGB2ICAM1ITGAL
SCHEMBL23978965 0.87 ITGB2 (0.44) ITGB2ICAM1ITGAL
SCHEMBL24804805 0.87 ITGB2 (0.44) ITGB2ICAM1ITGAL
SCHEMBL24804919 0.86 ITGB2 (0.36) ITGB2ICAM1ITGALTACR1
SCHEMBL23979038 0.85 ITGB2 (0.41) ITGB2ICAM1ITGAL
SCHEMBL23978554 0.85 ITGB2 (0.41) ITGB2ICAM1ITGAL

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
WO-2021222789-A1 INHIBITORS OF ALPHA 2 BETA 1 INTEGRIN AND METHODS OF USE THEREOF THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2021-11-04 — — WO disclosed