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Sugi Predict / Compounds / SCHEMBL6876174

SCHEMBL6876174

SCHEMBL6876174

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)c5cc[nH]n5)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 0.46
▸ CYP3A4 P08684 2/20 0.44
▸ CTSB P07858 1/20 0.39

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
SCHEMBL16496256 1.00 ADRB3 (0.54) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL16496257 1.00 ADRB3 (0.54) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL864443 0.93 ADRB3 (0.53) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL864442 0.93 ADRB3 (0.53) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL12629382 0.93 ADRB3 (0.53) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL16495970 0.93 ADRB3 (0.55) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL16495973 0.93 ADRB3 (0.55) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL6877178 0.93 ADRB3 (0.55) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL12629509 0.93 ADRB3 (0.53) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL864315 0.93 ADRB3 (0.53) 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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