SCHEMBL9012131

SCHEMBL9012131

CCCC(CCC)(CCOC(C)=O)C(=O)N=CC1CC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CCN1N

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
F2 P00734 8/20 0.39
PRSS1 P07477 4/20 0.36
CMA1 P23946 1/20 0.35
ACE P12821 2/20 0.35
ACE2 Q9BYF1 2/20 0.35
PRSS2 P07478 3/20 0.34
PRSS3 P35030 3/20 0.34
XIAP P98170 3/20 0.34
OPRM1 P35372 1/20 0.33
OPRD1 P41143 1/20 0.33
OPRK1 P41145 1/20 0.33
TMPRSS11D O60235 2/20 0.33

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
SCHEMBL9012117 1.00 F2 (0.39) F2PRSS1CMA1ACEACE2
SCHEMBL9012126 0.85 F2 (0.43) F2PRSS1CMA1ACEACE2
SCHEMBL9012276 0.83 F2 (0.39) F2PRSS1CMA1PRSS2PRSS3
SCHEMBL9012287 0.83 F2 (0.39) F2PRSS1CMA1PRSS2PRSS3
SCHEMBL9012270 0.82 F2 (0.48) F2PRSS1CMA1PRSS2PRSS3
SCHEMBL9012283 0.82 F2 (0.48) F2PRSS1CMA1PRSS2PRSS3
SCHEMBL9011989 0.82 F2 (0.39) F2PRSS1CMA1ACEACE2
SCHEMBL9011972 0.82 F2 (0.39) F2PRSS1CMA1ACEACE2
SCHEMBL9012394 0.81 F2 (0.39) F2PRSS1CMA1PRSS2PRSS3
SCHEMBL9012387 0.81 F2 (0.39) F2PRSS1CMA1PRSS2PRSS3

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
EP-0743320-A2 Acyl guanidine and amidine prodrugs BRISTOL-MYERS SQUIBB COMPANY (US) 1996-11-20 EP claimed
EP-0743320-A2 Acyl guanidine and amidine prodrugs BRISTOL-MYERS SQUIBB COMPANY (US) 1996-11-20 EP disclosed