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SCHEMBL14617893

SCHEMBL14617893

COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ncco3)cc2c1

nearest known ligand 0.43

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 3/20 0.43
▸ CTSB P07858 1/20 0.34
▸ ADRB3 P13945 1/20 0.33
▸ ADRA2B P18089 1/20 0.33
▸ ADRA2C P18825 1/20 0.33
▸ CTSS P25774 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
SCHEMBL14618050 1.00 CYP3A4 (0.43) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617924 0.95 CYP3A4 (0.45) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617899 0.92 CYP3A4 (0.43) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617956 0.92 CYP3A4 (0.43) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14618090 0.92 CYP3A4 (0.43) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14618117 0.92 CYP3A4 (0.44) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617957 0.92 CYP3A4 (0.44) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617901 0.92 CYP3A4 (0.45) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL8302701 0.92 CYP3A4 (0.50) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617892 0.92 CYP3A4 (0.50) 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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