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SCHEMBL19458447

SCHEMBL19458447

COC(=O)N[C@H](C(=O)N1[C@@H]2CC2C[C@H]1c1nc(-c2ccc(C#Cc3ccc4[nH]c([C@@H]5CC6C[C@H]6N5C(=O)[C@@H](NC(=O)O)C(C)C)nc4c3)cc2)c[nH]1)C(C)C

nearest known ligand 0.39

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 3/20 0.38
▸ CYP2C9 P11712 3/20 0.36
▸ KCNH2 Q12809 2/20 0.36
▸ NR1I2 O75469 1/20 0.34
▸ ABCB11 O95342 1/20 0.34
▸ OPRK1 P41145 1/20 0.34

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
SCHEMBL14563254 1.00 CYP3A4 (0.38) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL19458449 1.00 CYP3A4 (0.38) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL14563253 1.00 CYP3A4 (0.38) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL3052020 0.92 CYP3A4 (0.35) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL3052013 0.92 CYP3A4 (0.35) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL10201514 0.92 CYP3A4 (0.39) CYP3A4CYP2C9KCNH2
SCHEMBL12373803 0.92 CYP3A4 (0.39) CYP3A4CYP2C9KCNH2
SCHEMBL16223503 0.92 CYP3A4 (0.40) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL16223458 0.92 CYP3A4 (0.40) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL16223456 0.92 CYP3A4 (0.40) 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
EP-2601188-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2017-10-18 — — EP disclosed