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SCHEMBL625530

SCHEMBL625530

COC(=O)NC[C@@H](C)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)cc1

nearest known ligand 0.69

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 7/20 0.69
▸ CYP2C9 P11712 6/20 0.69
▸ CYP1A2 P05177 3/20 0.69
▸ KCNH2 Q12809 3/20 0.68
▸ NR1I2 O75469 2/20 0.68
▸ ABCB11 O95342 1/20 0.68
▸ OPRK1 P41145 1/20 0.68
▸ CYP2D6 P10635 2/20 0.62
▸ PRCP P42785 6/20 0.43

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
SCHEMBL751115 0.97 CYP3A4 (0.67) CYP3A4CYP2C9CYP1A2KCNH2NR1I2
SCHEMBL18462571 0.92 CYP3A4 (0.79) CYP3A4CYP2C9CYP1A2KCNH2NR1I2
SCHEMBL204463 0.92 CYP3A4 (0.79) CYP3A4CYP2C9CYP1A2KCNH2NR1I2
SCHEMBL625529 0.92 CYP3A4 (0.79) CYP3A4CYP2C9CYP1A2KCNH2NR1I2
SCHEMBL749500 0.90 CYP3A4 (0.79) CYP3A4CYP2C9CYP1A2KCNH2NR1I2
SCHEMBL15017813 0.90 CYP3A4 (0.67) CYP3A4CYP2C9CYP1A2KCNH2NR1I2
SCHEMBL17656306 0.89 CYP3A4 (0.70) CYP3A4CYP2C9CYP1A2KCNH2NR1I2
SCHEMBL612511 0.89 CYP3A4 (0.74) CYP3A4CYP2C9CYP1A2KCNH2NR1I2
SCHEMBL612512 0.89 CYP3A4 (0.74) CYP3A4CYP2C9CYP1A2KCNH2NR1I2
SCHEMBL14335053 0.89 CYP3A4 (0.66) CYP3A4CYP2C9CYP1A2KCNH2NR1I2

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-2012020036-A1 HEPATITIS C VIRUS INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2012-02-16 — — WO claimed