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Sugi Predict / Compounds / SCHEMBL3284579

SCHEMBL3284579

SCHEMBL3284579

COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)C(C)(N(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 0.70

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
SCHEMBL3284555 1.00 CYP3A4 (0.70) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL13387156 0.97 CYP3A4 (0.75) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL3283331 0.93 CYP3A4 (0.73) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL3283313 0.93 CYP3A4 (0.73) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL3811769 0.92 CYP3A4 (0.66) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL3811764 0.92 CYP3A4 (0.66) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL3287047 0.91 CYP3A4 (0.71) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL3287068 0.91 CYP3A4 (0.71) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL204472 0.90 CYP3A4 (0.78) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL18463096 0.90 CYP3A4 (0.78) 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 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