SCHEMBL6913834

SCHEMBL6913834

C=CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)/C(C)=C/C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1

nearest known ligand 0.42

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
F2 P00734 1/20 0.42
PRSS1 P07477 1/20 0.42
CMA1 P23946 14/20 0.41
CTRC Q99895 2/20 0.41
ITGB3 P05106 3/20 0.34
ITGA2B P08514 3/20 0.34
ACE P12821 1/20 0.34

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
SCHEMBL6913295 0.93 CMA1 (0.41) F2PRSS1CMA1CTRCITGB3
SCHEMBL6914206 0.90 CMA1 (0.41) F2PRSS1CMA1CTRCITGB3
SCHEMBL6914255 0.90 CMA1 (0.41) F2PRSS1CMA1CTRCITGB3
SCHEMBL6913735 0.84 F2 (0.41) F2PRSS1CMA1CTRC
SCHEMBL6885026 0.79 CMA1 (0.41) F2PRSS1CMA1CTRCITGB3
SCHEMBL8037240 0.78 F2 (0.46) F2PRSS1CMA1CTRCITGB3
SCHEMBL6914145 0.78 F2 (0.46) F2PRSS1CMA1CTRCITGB3
SCHEMBL8221022 0.76 PRCP (0.36) F2PRSS1ACE
SCHEMBL15178618 0.74 CYP3A4 (0.43)
SCHEMBL6913290 0.73

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2011002807-A1 HCV PROTEASE INHIBITORS AND USES THEREOF AVILA THERAPEUTICS, INC. (US) 2011-01-06 WO disclosed
WO-2009082697-A1 HCV PROTEASE INHIBITORS AND USES THEREOF AVILA THERAPEUTICS, INC. (US) 2009-07-02 WO disclosed