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Sugi Predict / Compounds / SCHEMBL6880253

SCHEMBL6880253

SCHEMBL6880253

COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)CC5/C=C\CCCCC[C@H](NC(=O)N5CC(C)(N)C5)C(=O)N4C3)cc(OC(C)C)nc2c1C

nearest known ligand 0.54

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 1/20 0.54
▸ ADRA2B P18089 1/20 0.54
▸ ADRA2C P18825 1/20 0.54
▸ CTSS P25774 1/20 0.45
▸ CYP3A4 P08684 2/20 0.44
▸ CTSB P07858 1/20 0.38

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
SCHEMBL16496401 0.96 ADRB3 (0.55) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL6878004 0.96 ADRB3 (0.55) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL6877997 0.96 ADRB3 (0.55) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL16496163 0.96 ADRB3 (0.54) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL16496037 0.96 ADRB3 (0.54) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL6876421 0.96 ADRB3 (0.54) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL16496036 0.96 ADRB3 (0.54) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL16496166 0.96 ADRB3 (0.54) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL16496017 0.95 ADRB3 (0.55) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL16496020 0.95 ADRB3 (0.55) ADRB3ADRA2BADRA2CCTSSCYP3A4

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
WO-2011063502-A1 HEPATITIS C INHIBITOR COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-06-03 — — WO disclosed
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