Sugi Predict

Sugi Predict / Compounds / SCHEMBL6877554

SCHEMBL6877554

SCHEMBL6877554

CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCC[C@H](NC(=O)c4ccc(C)s4)C(=O)N3C2)c2ccc(OC)c(Br)c2n1

nearest known ligand 0.48

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 1/20 0.48
▸ ADRA2B P18089 1/20 0.48
▸ ADRA2C P18825 1/20 0.48
▸ CTSS P25774 1/20 0.47
▸ CTSB P07858 1/20 0.43
▸ CYP3A4 P08684 2/20 0.41

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
SCHEMBL16495923 0.99 ADRB3 (0.49) ADRB3ADRA2BADRA2CCTSSCTSB
SCHEMBL6879749 0.99 ADRB3 (0.49) ADRB3ADRA2BADRA2CCTSSCTSB
SCHEMBL16508691 0.95 ADRB3 (0.53) ADRB3ADRA2BADRA2CCTSSCTSB
SCHEMBL16508723 0.93 ADRB3 (0.50) ADRB3ADRA2BADRA2CCTSSCTSB
SCHEMBL16495672 0.91 ADRB3 (0.52) ADRB3ADRA2BADRA2CCTSSCTSB
SCHEMBL16495675 0.91 ADRB3 (0.52) ADRB3ADRA2BADRA2CCTSSCTSB
SCHEMBL16495478 0.90 ADRB3 (0.52) ADRB3ADRA2BADRA2CCTSSCTSB
SCHEMBL16495477 0.90 ADRB3 (0.52) ADRB3ADRA2BADRA2CCTSSCTSB
SCHEMBL6879231 0.89 ADRB3 (0.46) ADRB3ADRA2BADRA2CCTSSCTSB
SCHEMBL16496504 0.89 ADRB3 (0.46) ADRB3ADRA2BADRA2CCTSSCTSB

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
Send feedback