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SCHEMBL6875944

SCHEMBL6875944

Cc1c(O)ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCCC[C@H](N)C(=O)N4C3)cc(OC(C)C)nc12

nearest known ligand 0.49

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CTSS P25774 1/20 0.49
▸ ADRB3 P13945 1/20 0.47
▸ ADRA2B P18089 1/20 0.47
▸ ADRA2C P18825 1/20 0.47
▸ CTSB P07858 1/20 0.44
▸ CYP3A4 P08684 2/20 0.36

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
SCHEMBL16508684 1.00 CTSS (0.49) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL6876241 0.94 CTSS (0.56) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL12629524 0.94 CTSS (0.56) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL16508692 0.93 ADRB3 (0.46) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL6877584 0.93 ADRB3 (0.46) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL6878059 0.90 CTSS (0.50) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL6878937 0.90 CTSS (0.50) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL12629385 0.90 CTSS (0.47) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL6876488 0.90 ADRB3 (0.47) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL6878802 0.90 ADRB3 (0.47) CTSSADRB3ADRA2BADRA2CCTSB

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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