SCHEMBL23978804

SCHEMBL23978804

O=C(NC[C@H](NC(=O)c1c(Cl)cc(C(=O)N2CC(c3ccccc3)C2)cc1Cl)C(=O)OCc1ccccc1)NC1CCc2ccccc21

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 4/20 0.42
TAS1R3 Q7RTX0 3/20 0.40
TAS1R1 Q7RTX1 3/20 0.40
TAOK1 Q7L7X3 2/20 0.38
TAOK3 Q9H2K8 1/20 0.38
TAS1R2 Q8TE23 2/20 0.38
DHODH Q02127 1/20 0.37
ITGB2 P05107 3/20 0.37
ICAM1 P05362 3/20 0.37
ITGAL P20701 3/20 0.37
USP2 O75604 1/20 0.37
BACE1 P56817 1/20 0.37
KCNA5 P22460 1/20 0.37
CRHBP P24387 1/20 0.36
CRHR2 Q13324 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
ALDH1A1 P00352 1/20 0.36
CCKBR P32239 1/20 0.36
MAPT P10636 1/20 0.35
TDP1 Q9NUW8 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
SCHEMBL24803484 1.00 EPHX2 (0.42) EPHX2TAS1R3TAS1R1TAOK1TAOK3
SCHEMBL24804256 1.00 EPHX2 (0.42) EPHX2TAS1R3TAS1R1TAOK1TAOK3
SCHEMBL30083845 1.00 EPHX2 (0.42) EPHX2TAS1R3TAS1R1TAOK1TAOK3
SCHEMBL24805463 0.92 EPHX2 (0.43) EPHX2TAS1R3TAS1R1TAOK1TAOK3
SCHEMBL30083840 0.92 EPHX2 (0.43) EPHX2TAS1R3TAS1R1TAOK1TAOK3
SCHEMBL24803486 0.92 EPHX2 (0.43) EPHX2TAS1R3TAS1R1TAOK1TAOK3
SCHEMBL24805378 0.90 ITGB2 (0.44) EPHX2TAS1R3TAS1R1TAS1R2DHODH
SCHEMBL23978610 0.90 ITGB2 (0.44) EPHX2TAS1R3TAS1R1TAS1R2DHODH
SCHEMBL24804252 0.90 EPHX2 (0.43) EPHX2TAS1R3TAS1R1TAOK1TAOK3
SCHEMBL24805441 0.90 EPHX2 (0.43) EPHX2TAS1R3TAS1R1TAOK1TAOK3

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