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Sugi Predict / Compounds / SCHEMBL14617929

SCHEMBL14617929

SCHEMBL14617929

COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCCCNC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(N3CCOCC3)cc2c1

nearest known ligand 0.41

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 3/20 0.41
▸ CTSB P07858 1/20 0.35
▸ ADRB3 P13945 1/20 0.32
▸ ADRA2B P18089 1/20 0.32
▸ ADRA2C P18825 1/20 0.32
▸ 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
SCHEMBL14617972 0.95 CYP3A4 (0.42) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14618008 0.93 CYP3A4 (0.41) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617980 0.93 CYP3A4 (0.41) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14618019 0.93 CYP3A4 (0.41) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617938 0.93 CYP3A4 (0.42) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14618047 0.93 CYP3A4 (0.42) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617975 0.92 CYP3A4 (0.40) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14586130 0.91 CTSB (0.44) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617933 0.90 CYP3A4 (0.43) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14617931 0.90 CYP3A4 (0.42) 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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