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SCHEMBL16449354

SCHEMBL16449354

COc1ccc2c(c1)nc(O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)c4ccc(C)s4)C(=O)N3C1)c1ccc(F)cc12

nearest known ligand 0.47

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 2/20 0.47
▸ ADRB3 P13945 1/20 0.44
▸ ADRA2B P18089 1/20 0.44
▸ ADRA2C P18825 1/20 0.44
▸ CTSB P07858 1/20 0.41
▸ CTSS P25774 1/20 0.35

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
SCHEMBL13975937 0.96 CYP3A4 (0.47) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL13975933 0.96 CYP3A4 (0.47) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL13975779 0.95 CYP3A4 (0.46) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL13976011 0.93 CYP3A4 (0.46) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL16449338 0.93 CYP3A4 (0.46) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL13975786 0.92 CYP3A4 (0.46) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL13975886 0.92 CYP3A4 (0.46) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL16449351 0.91 CYP3A4 (0.46) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL13975887 0.91 CYP3A4 (0.46) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL13975938 0.91 CYP3A4 (0.47) CYP3A4ADRB3ADRA2BADRA2CCTSB

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
US-8951964-B2 Phenanthridine macrocyclic hepatitis C serine protease inhibitors ABBVIE INC. (US) 2015-02-10 — — US disclosed
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