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SCHEMBL626730

SCHEMBL626730

COC(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccc2cc(-c3ccc(-c4cnc(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)ccc12)C(C)C

nearest known ligand 0.70

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 7/20 0.70
▸ CYP2C9 P11712 6/20 0.70
▸ KCNH2 Q12809 3/20 0.70
▸ NR1I2 O75469 2/20 0.70
▸ ABCB11 O95342 1/20 0.70
▸ OPRK1 P41145 1/20 0.70
▸ CYP1A2 P05177 3/20 0.64
▸ CYP2D6 P10635 2/20 0.63

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
SCHEMBL626647 1.00 CYP3A4 (0.70) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL626648 0.92 CYP3A4 (0.60) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL2708518 0.89 CYP3A4 (0.70) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL18463076 0.89 CYP3A4 (0.70) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL12504965 0.89 CYP3A4 (0.70) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL203185 0.89 CYP3A4 (0.70) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL203867 0.88 CYP3A4 (0.75) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL18462728 0.88 CYP3A4 (0.75) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL2707593 0.88 CYP3A4 (0.75) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL204982 0.88 CYP3A4 (0.75) CYP3A4CYP2C9KCNH2NR1I2ABCB11

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