SCHEMBL23978731

SCHEMBL23978731

NC(=O)NC[C@H](NC(=O)c1c(Cl)cc(C(=O)N2CCc3ccccc3C2)cc1Cl)C(=O)OCc1ccccc1

nearest known ligand 0.51

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MAPT P10636 1/20 0.51
TDP1 Q9NUW8 1/20 0.51
ITGB2 P05107 13/20 0.48
ICAM1 P05362 13/20 0.48
ITGAL P20701 13/20 0.48
RECQL P46063 1/20 0.46
KMT2A Q03164 1/20 0.46
PRMT5 O14744 1/20 0.42
WDR77 Q9BQA1 1/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2D6 P10635 1/20 0.42
HPGD P15428 1/20 0.42
CYP2C19 P33261 1/20 0.42

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
SCHEMBL23978784 0.94 ITGB2 (0.44) MAPTTDP1ITGB2ICAM1ITGAL
SCHEMBL24803375 0.86 MAPT (0.48) MAPTTDP1ITGB2ICAM1ITGAL
SCHEMBL30083856 0.86 MAPT (0.48) MAPTTDP1ITGB2ICAM1ITGAL
SCHEMBL23979004 0.86 MAPT (0.48) MAPTTDP1ITGB2ICAM1ITGAL
SCHEMBL23979136 0.83 ITGA4 (0.38) TDP1ITGB2ICAM1ITGAL
SCHEMBL23978786 0.82 ITGB2 (0.54) ITGB2ICAM1ITGAL
SCHEMBL24805463 0.80 EPHX2 (0.43) MAPTTDP1ITGB2ICAM1ITGAL
SCHEMBL24803486 0.80 EPHX2 (0.43) MAPTTDP1ITGB2ICAM1ITGAL
SCHEMBL30083840 0.80 EPHX2 (0.43) MAPTTDP1ITGB2ICAM1ITGAL
SCHEMBL26503710 0.78 MAPT (0.42) MAPTTDP1ITGB2ICAM1ITGAL

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