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SCHEMBL1287858

SCHEMBL1287858

C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CC[C@@H](C)[C@H]5CCC6C7C(CC[C@@]65C)[C@@]5(C)CC[C@@H](O)CC5C[C@H]7O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

nearest known ligand 0.78

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ GPBAR1 Q8TDU6 7/20 0.78
▸ CYP3A4 P08684 4/20 0.78
▸ NR1H4 Q96RI1 3/20 0.78
▸ PDE3A Q14432 1/20 0.78
▸ LMNA P02545 2/20 0.72
▸ KMT2A Q03164 4/20 0.72
▸ MEN1 O00255 3/20 0.72
▸ SLCO1B3 Q9NPD5 1/20 0.72
▸ SLCO1B1 Q9Y6L6 1/20 0.72
▸ USP2 O75604 1/20 0.72
▸ ABCB11 O95342 3/20 0.72
▸ SLC10A2 Q12908 2/20 0.72
▸ SLC10A1 Q14973 2/20 0.72
▸ TDP1 Q9NUW8 2/20 0.72
▸ CYP2C19 P33261 1/20 0.72
▸ CHRM2 P08172 1/20 0.72
▸ ADRA2A P08913 1/20 0.72
▸ ADRA1A P35348 1/20 0.72
▸ ENPP2 Q13822 1/20 0.72
▸ CISD1 Q9NZ45 1/20 0.72

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
SCHEMBL2553341 0.97 GPBAR1 (0.83) GPBAR1CYP3A4NR1H4PDE3ALMNA
SCHEMBL437404 0.97 GPBAR1 (0.83) GPBAR1CYP3A4NR1H4PDE3ALMNA
SCHEMBL25791223 0.97 GPBAR1 (0.83) GPBAR1CYP3A4NR1H4PDE3ALMNA
SCHEMBL23222957 0.97 GPBAR1 (0.83) GPBAR1CYP3A4NR1H4PDE3ALMNA
SCHEMBL21114412 0.97 GPBAR1 (0.83) GPBAR1CYP3A4NR1H4PDE3ALMNA
SCHEMBL23231225 0.97 GPBAR1 (0.83) GPBAR1CYP3A4NR1H4PDE3ALMNA
SCHEMBL25791298 0.97 GPBAR1 (0.83) GPBAR1CYP3A4NR1H4PDE3ALMNA
SCHEMBL10826386 0.96 GPBAR1 (0.82) GPBAR1CYP3A4NR1H4PDE3ALMNA
SCHEMBL2467588 0.95 GPBAR1 (0.72) GPBAR1CYP3A4NR1H4PDE3ALMNA
SCHEMBL8408844 0.94 GPBAR1 (0.78) GPBAR1CYP3A4NR1H4PDE3ALMNA

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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2004030661-A2 THERAPEUTIC COMPOSITIONS COMPRISING A BORON-CONTAINING COMPOUND PSIMEI PHARMACEUTICALS PLC (GB) 2004-04-15 — — WO claimed
WO-2012047495-A2 METHODS FOR PREPARING SYNTHETIC BILE ACIDS AND COMPOSITIONS COMPRISING THE SAME KYTHERA BIOPHARMACEUTICALS, INC. (US) 2012-04-12 — — WO disclosed
WO-2004030661-A2 THERAPEUTIC COMPOSITIONS COMPRISING A BORON-CONTAINING COMPOUND PSIMEI PHARMACEUTICALS PLC (GB) 2004-04-15 — — WO disclosed
EP-0760683-A1 BILE ACID CONJUGATES, DERIVATIVES THEREOF WITH METAL COMPLEXES AND RELATED USES BRACCO S.p.A. (IT) 1997-03-12 — — EP disclosed
WO-1995032741-A1 BILE ACID CONJUGATES, DERIVATIVES THEREOF WITH METAL COMPLEXES AND RELATED USES BRACCO S.P.A. (IT) 1995-12-07 — — WO disclosed