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SCHEMBL6384949

SCHEMBL6384949

CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4ccccc34)CN2C1=O

nearest known ligand 0.58

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 3/20 0.58
▸ ADRB3 P13945 1/20 0.41
▸ ADRA2B P18089 1/20 0.41
▸ ADRA2C P18825 1/20 0.41
▸ CTSB P07858 1/20 0.36
▸ CTSS P25774 1/20 0.32
▸ CASP1 P29466 1/20 0.31
▸ CASP8 Q14790 1/20 0.31

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
SCHEMBL3697340 1.00 CYP3A4 (0.58) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL3697344 1.00 CYP3A4 (0.58) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL3697335 1.00 CYP3A4 (0.58) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL3701675 0.93 CYP3A4 (0.50) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL8305825 0.93 CYP3A4 (0.50) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL3701671 0.93 CYP3A4 (0.50) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL8301530 0.92 CYP3A4 (0.53) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL3703670 0.92 CYP3A4 (0.53) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL3703675 0.92 CYP3A4 (0.53) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL3703665 0.92 CYP3A4 (0.53) 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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2033654-B1 Process for resolving a mixture of alkyl ester enantiomers using an enzyme BRISTOL MYERS SQUIBB CO (US) 2012-05-16 — — EP disclosed
EP-2033654-A1 Macrocyclic isoquinoline peptide inhibitors of hepatitis c virus Bristol-Myers Squibb Company (US) 2009-03-11 — — EP disclosed
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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