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SCHEMBL14617969

SCHEMBL14617969

CN(C)c1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1

nearest known ligand 0.47

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 3/20 0.37
▸ CTSB P07858 1/20 0.35
▸ ADRB3 P13945 1/20 0.33
▸ ADRA2B P18089 1/20 0.33
▸ ADRA2C P18825 1/20 0.33

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
SCHEMBL14618048 0.96 CYP3A4 (0.36) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14618015 0.96 CTSB (0.37) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617937 0.96 CYP3A4 (0.36) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617930 0.95 CYP3A4 (0.36) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617970 0.95 CYP3A4 (0.40) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617981 0.95 CYP3A4 (0.35) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617968 0.95 CYP3A4 (0.36) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14618145 0.93 CYP3A4 (0.42) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617966 0.93 CYP3A4 (0.42) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14586121 0.93 CTSB (0.44) CYP3A4CTSBADRB3ADRA2BADRA2C

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-7173004-B2 Macrocyclic isoquinoline peptide inhibitors of hepatitis C virus BRISTOL-MYERS SQUIBB COMPANY (US) 2007-02-06 — — US disclosed
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