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SCHEMBL3283331

SCHEMBL3283331

COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)C(C)(C)c2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C

nearest known ligand 0.73

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 7/20 0.73
▸ CYP2C9 P11712 5/20 0.73
▸ NR1I2 O75469 2/20 0.73
▸ KCNH2 Q12809 2/20 0.73
▸ ABCB11 O95342 1/20 0.73
▸ OPRK1 P41145 1/20 0.73
▸ CYP1A2 P05177 3/20 0.67
▸ CYP2D6 P10635 2/20 0.66

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
SCHEMBL3283313 1.00 CYP3A4 (0.73) CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL204472 0.97 CYP3A4 (0.78) CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL18463096 0.97 CYP3A4 (0.78) CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL2709559 0.97 CYP3A4 (0.78) CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL9977349 0.94 CYP3A4 (0.73) CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL3284579 0.93 CYP3A4 (0.70) CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL3284555 0.93 CYP3A4 (0.70) CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL3287068 0.93 CYP3A4 (0.71) CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL3287047 0.93 CYP3A4 (0.71) CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL19318880 0.93 CYP3A4 (0.71) CYP3A4CYP2C9NR1I2KCNH2ABCB11

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2242750-B1 CONFORMATIONALLY RESTRICTED BIPHENYL DERIVATIVES FOR USE AS HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2013-04-24 — — EP claimed
US-7704992-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2010-04-27 — — US claimed
EP-2242750-B1 CONFORMATIONALLY RESTRICTED BIPHENYL DERIVATIVES FOR USE AS HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2013-04-24 — — EP disclosed
US-7704992-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2010-04-27 — — US disclosed