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SCHEMBL14586258

SCHEMBL14586258

CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccccc4)cc4ccccc34)CN2C1=O

nearest known ligand 0.66

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CTSB P07858 1/20 0.49
▸ CYP3A4 P08684 3/20 0.45
▸ ADRB3 P13945 1/20 0.44
▸ ADRA2B P18089 1/20 0.44
▸ ADRA2C P18825 1/20 0.44
▸ CTSS P25774 1/20 0.38
▸ ACACB O00763 1/20 0.30

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
SCHEMBL3698948 1.00 CTSB (0.49) CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL14586113 0.94 CTSB (0.55) CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL14586493 0.94 CTSB (0.55) CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL3691235 0.91 CYP3A4 (0.50) CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL14586118 0.91 CYP3A4 (0.50) CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL14586494 0.91 CYP3A4 (0.50) CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL8306637 0.91 CYP3A4 (0.50) CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL3691232 0.91 CYP3A4 (0.50) CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL9958019 0.91 CTSB (0.45) CTSBCYP3A4ADRB3ADRA2BADRA2C
SCHEMBL14586272 0.89 ADRB3 (0.44) 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 2 patents. 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
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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