SCHEMBL23978642

SCHEMBL23978642

COC(=O)[C@H](CNC(N)=O)NC(=O)c1c(Cl)ccc(N)c1Cl

nearest known ligand 0.39

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
LNPEP Q9UIQ6 3/20 0.39
ERAP1 Q9NZ08 1/20 0.39
ITGB1 P05556 1/20 0.38
ITGA5 P08648 1/20 0.38
TAS1R3 Q7RTX0 11/20 0.37
TAS1R1 Q7RTX1 11/20 0.37
KDM4E B2RXH2 1/20 0.36
ITGB2 P05107 1/20 0.36
ICAM1 P05362 1/20 0.36
ITGAL P20701 1/20 0.36
NOS3 P29474 2/20 0.35
NOS1 P29475 2/20 0.35
NOS2 P35228 2/20 0.35
POLB P06746 1/20 0.34
ERAP2 Q6P179 1/20 0.33

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
SCHEMBL23978682 0.85 LNPEP (0.42) LNPEPITGB1ITGA5POLB
SCHEMBL23978691 0.78 PRMT5 (0.36) ITGB1ITGA5TAS1R3TAS1R1NOS3
SCHEMBL30279430 0.77 USP2 (0.49) TAS1R3TAS1R1
SCHEMBL26494018 0.77 USP2 (0.49) TAS1R3TAS1R1
SCHEMBL23978656 0.77 USP2 (0.49) TAS1R3TAS1R1
SCHEMBL23978671 0.77 USP2 (0.49) TAS1R3TAS1R1
SCHEMBL23978644 0.77 HPGD (0.45) KDM4EPOLB
SCHEMBL23978676 0.77 KDM4E (0.33) KDM4E
SCHEMBL23978807 0.75 ITGB2 (0.39) ITGB1ITGA5KDM4EITGB2ICAM1
SCHEMBL26107828 0.75 ITGB2 (0.39) ITGB1ITGA5KDM4EITGB2ICAM1

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