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SCHEMBL14586113

SCHEMBL14586113

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

nearest known ligand 0.63

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CTSB P07858 1/20 0.55
▸ ADRB3 P13945 1/20 0.46
▸ ADRA2B P18089 1/20 0.46
▸ ADRA2C P18825 1/20 0.46
▸ CYP3A4 P08684 3/20 0.44
▸ CTSS P25774 1/20 0.41

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
SCHEMBL14586493 1.00 CTSB (0.55) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL14586481 0.94 CTSB (0.49) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL14586115 0.94 CTSB (0.49) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL14586484 0.94 CTSB (0.49) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL14586112 0.94 CTSB (0.49) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL14586104 0.94 CTSB (0.56) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL14586470 0.94 CTSB (0.56) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL3698948 0.94 CTSB (0.49) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL14586258 0.94 CTSB (0.49) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL14586135 0.94 CTSB (0.53) CTSBADRB3ADRA2BADRA2CCYP3A4

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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