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SCHEMBL16223579

SCHEMBL16223579

COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc3cc(C#Cc4ccc5c(ccc6nc([C@@H]7C[C@H]8C[C@H]8N7C(=O)[C@@H](NC(=O)O)C7CCOCC7)[nH]c65)c4)ccc3c2[nH]1)C(C)C

nearest known ligand 0.39

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 2/20 0.34
▸ CYP2C9 P11712 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
SCHEMBL16223584 1.00 CYP3A4 (0.34) CYP3A4CYP2C9
SCHEMBL14563227 0.96 — —
SCHEMBL14563228 0.96 — —
SCHEMBL16223416 0.92 CYP3A4 (0.36) CYP3A4CYP2C9
SCHEMBL14563076 0.91 MAPK1 (0.31) —
SCHEMBL14563078 0.91 MAPK1 (0.31) —
SCHEMBL1477841 0.91 CYP3A4 (0.32) CYP3A4CYP2C9
SCHEMBL16409188 0.91 CYP3A4 (0.38) CYP3A4CYP2C9
SCHEMBL15116791 0.91 CYP3A4 (0.38) CYP3A4CYP2C9
SCHEMBL17192911 0.91 CYP3A4 (0.38) CYP3A4CYP2C9

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 claimed
EP-2414350-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2014-11-12 — — EP disclosed