SCHEMBL9012012

SCHEMBL9012012

CC(=O)OCC(C)(C)CC(=O)N=NCN1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1

nearest known ligand 0.42

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
F2 P00734 7/20 0.42
PRSS1 P07477 5/20 0.39
CMA1 P23946 8/20 0.38
ACE P12821 2/20 0.36
PRSS2 P07478 3/20 0.35
PRSS3 P35030 3/20 0.35
XIAP P98170 2/20 0.35
OPRM1 P35372 1/20 0.35
OPRD1 P41143 1/20 0.35
OPRK1 P41145 1/20 0.35

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
SCHEMBL9011950 0.91 F2 (0.45) F2PRSS1CMA1ACEPRSS2
SCHEMBL9012156 0.88 F2 (0.42) F2PRSS1CMA1ACEPRSS2
SCHEMBL9012429 0.88 F2 (0.43) F2PRSS1CMA1ACEPRSS2
SCHEMBL9012006 0.88 F2 (0.44) F2PRSS1CMA1PRSS2PRSS3
SCHEMBL9012408 0.87 F2 (0.42) F2PRSS1CMA1ACEPRSS2
SCHEMBL9012329 0.85 F2 (0.43) F2PRSS1CMA1ACEPRSS2
SCHEMBL9012353 0.84 F2 (0.42) F2PRSS1CMA1ACEPRSS2
SCHEMBL9012284 0.84 F2 (0.42) F2PRSS1CMA1PRSS2PRSS3
SCHEMBL9012127 0.82 F2 (0.40) F2PRSS1CMA1ACEPRSS2
SCHEMBL9012021 0.82 F2 (0.42) F2PRSS1ACEPRSS2PRSS3

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