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Sugi Predict / Compounds / SCHEMBL13924311

SCHEMBL13924311

SCHEMBL13924311

COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nccc2c1

nearest known ligand 0.50

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 4/20 0.50
▸ CTSB P07858 2/20 0.42
▸ ADRB3 P13945 1/20 0.39
▸ ADRA2B P18089 1/20 0.39
▸ ADRA2C P18825 1/20 0.39
▸ CTSS P25774 1/20 0.37

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
SCHEMBL14586515 1.00 CYP3A4 (0.50) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14586182 1.00 CYP3A4 (0.50) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL3701958 1.00 CYP3A4 (0.50) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL3701957 1.00 CYP3A4 (0.50) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14586264 0.97 CYP3A4 (0.51) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL3696542 0.97 CYP3A4 (0.51) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14586185 0.93 CYP3A4 (0.44) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14586512 0.93 CYP3A4 (0.44) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14586145 0.93 CYP3A4 (0.52) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL14586488 0.93 CYP3A4 (0.52) 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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
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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