Sugi Predict

Sugi Predict / Compounds / SCHEMBL883039

SCHEMBL883039

SCHEMBL883039

COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(-c4ccc(-c5c[nH]c([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)n5)cc4)cc3)cc2)c[nH]1)c1ccccc1

nearest known ligand 0.58

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 3/20 0.58
▸ CYP3A4 P08684 12/20 0.51
▸ CYP2C9 P11712 10/20 0.49
▸ NR1I2 O75469 2/20 0.49
▸ ABCB11 O95342 1/20 0.49
▸ OPRK1 P41145 1/20 0.49
▸ CYP2C19 P33261 5/20 0.47
▸ CYP1A2 P05177 5/20 0.47
▸ CYP2D6 P10635 4/20 0.47
▸ PRCP P42785 2/20 0.41

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
SCHEMBL10177442 0.99 KCNH2 (0.56) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL19618653 0.96 KCNH2 (0.53) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL15114709 0.96 KCNH2 (0.53) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL19618656 0.96 KCNH2 (0.53) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL18727575 0.95 KCNH2 (0.52) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL16282776 0.95 KCNH2 (0.52) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL17983474 0.95 KCNH2 (0.52) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL12328152 0.94 KCNH2 (0.52) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL22334650 0.94 KCNH2 (0.52) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL15114714 0.94 KCNH2 (0.51) KCNH2CYP3A4CYP2C9NR1I2ABCB11

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2414350-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2014-11-12 — — EP disclosed
WO-2012039717-A1 HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-29 — — WO disclosed