SCHEMBL21806522

SCHEMBL21806522

COC(=O)Cc1ccc(C23CCC(c4onc(C)c4NC(=O)OCCc4ccccc4)(CC2)CO3)cc1

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LPAR1 Q92633 4/20 0.35
CHRM5 P08912 2/20 0.35
CHRM1 P11229 2/20 0.35
CHRM3 P20309 2/20 0.35
ABCC3 O15438 1/20 0.34
ABCC4 O15439 1/20 0.34
ABCB11 O95342 1/20 0.34
CYP2C8 P10632 1/20 0.34
CYP2C9 P11712 1/20 0.34
ABCB4 P21439 1/20 0.34
ABCC2 Q92887 1/20 0.34
SLCO1B3 Q9NPD5 1/20 0.34
SLCO1B1 Q9Y6L6 1/20 0.34
KDM4E B2RXH2 1/20 0.34
TSHR P16473 1/20 0.34
NPSR1 Q6W5P4 1/20 0.34
HSD17B10 Q99714 1/20 0.34
LPAR3 Q9UBY5 2/20 0.33
MGLL Q99685 1/20 0.33
LPAR2 Q9HBW0 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
SCHEMBL21806657 0.93 LPAR1 (0.42) LPAR1CHRM5CHRM1CHRM3ABCC3
SCHEMBL23907368 0.85 LPAR1 (0.53) LPAR1ABCC3ABCC4ABCB11CYP2C8
SCHEMBL23907370 0.85 LPAR1 (0.53) LPAR1ABCC3ABCC4ABCB11CYP2C8
SCHEMBL21806633 0.80 CYP4F2 (0.36) KDM4ETSHRCYP4F2CYP4A11SMN1; SMN2
SCHEMBL23907346 0.79 LPAR1 (0.61) LPAR1ABCC3ABCC4ABCB11CYP2C8
SCHEMBL23907345 0.79 LPAR1 (0.61) LPAR1ABCC3ABCC4ABCB11CYP2C8
SCHEMBL21806832 0.78 LPAR1 (0.44) LPAR1CHRM5CHRM1CHRM3ABCC3
SCHEMBL21806511 0.77 LPAR1 (0.45) LPAR1CHRM5CHRM1CHRM3ABCC3
SCHEMBL23917617 0.76 LPAR1 (0.45) LPAR1ABCC3ABCC4ABCB11CYP2C8
SCHEMBL23917618 0.76 LPAR1 (0.64) LPAR1ABCC3ABCC4ABCB11CYP2C8

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
EP-3853232-A1 OXABICYCLO ACIDS AS LPA ANTAGONISTS Bristol-Myers Squibb Company (US) 2021-07-28 EP disclosed
WO-2020060914-A1 OXABICYCLO ACIDS AS LPA ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2020-03-26 WO disclosed