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SCHEMBL6878010

SCHEMBL6878010

CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)CC4/C=C\CCCCC[C@H](NC(=O)N4CCC4)C(=O)N3C2)c2ccc(OC)c(C)c2n1

nearest known ligand 0.53

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 1/20 0.53
▸ ADRA2B P18089 1/20 0.53
▸ ADRA2C P18825 1/20 0.53
▸ CYP3A4 P08684 2/20 0.48
▸ CTSS P25774 1/20 0.45
▸ CTSB P07858 1/20 0.40

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
SCHEMBL6877274 1.00 ADRB3 (0.53) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL16496024 1.00 ADRB3 (0.53) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL16496514 0.96 ADRB3 (0.55) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL16496510 0.96 ADRB3 (0.55) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL6876074 0.96 ADRB3 (0.55) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL6876073 0.96 ADRB3 (0.53) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL16508678 0.96 ADRB3 (0.52) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL6876967 0.96 ADRB3 (0.53) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL16496083 0.96 ADRB3 (0.53) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL16496097 0.94 ADRB3 (0.52) ADRB3ADRA2BADRA2CCYP3A4CTSS

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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