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SCHEMBL14586142

SCHEMBL14586142

CN(C)c1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCOCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1

nearest known ligand 0.49

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 3/20 0.43
▸ CTSB P07858 1/20 0.40
▸ ADRB3 P13945 1/20 0.34
▸ ADRA2B P18089 1/20 0.34
▸ ADRA2C P18825 1/20 0.34
▸ CTSS P25774 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
SCHEMBL14586491 1.00 CYP3A4 (0.43) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14586489 0.95 CTSB (0.44) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14586144 0.95 CTSB (0.44) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14586138 0.94 CTSB (0.45) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14586498 0.94 CTSB (0.45) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14586170 0.94 CYP3A4 (0.42) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14586536 0.94 CYP3A4 (0.42) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14586485 0.94 CTSB (0.44) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14586121 0.94 CTSB (0.44) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14586517 0.94 CYP3A4 (0.40) 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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