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SCHEMBL14586513

SCHEMBL14586513

COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccccc3)cc2c1

nearest known ligand 0.53

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CTSB P07858 1/20 0.49
▸ CYP3A4 P08684 3/20 0.41
▸ ADRB3 P13945 1/20 0.39
▸ ADRA2B P18089 1/20 0.39
▸ ADRA2C P18825 1/20 0.39
▸ CTSS P25774 1/20 0.36

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
SCHEMBL14586174 1.00 CTSB (0.49) CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL14586524 0.94 CTSB (0.43) CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL14586177 0.94 CTSB (0.43) CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL14586508 0.94 CTSB (0.43) CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL14586173 0.94 CTSB (0.43) CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL14586141 0.93 CTSB (0.51) CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL14586486 0.93 CTSB (0.51) CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL14586537 0.93 CTSB (0.43) CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL14586180 0.93 CTSB (0.43) CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL14586169 0.93 CTSB (0.52) CTSBCYP3A4ADRB3ADRA2BADRA2C

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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