SCHEMBL9012408

SCHEMBL9012408

CC(=O)OCCC(C)(C)C(=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 8)

geneUniProtsupporting neighboursconfidence
F2 P00734 7/20 0.42
CMA1 P23946 8/20 0.38
PRSS1 P07477 5/20 0.37
XIAP P98170 2/20 0.36
PRSS2 P07478 3/20 0.35
PRSS3 P35030 3/20 0.35
ACE P12821 3/20 0.35
ACE2 Q9BYF1 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
SCHEMBL9012284 0.89 F2 (0.42) F2CMA1PRSS1XIAPPRSS2
SCHEMBL9012429 0.88 F2 (0.43) F2CMA1PRSS1PRSS2PRSS3
SCHEMBL9011950 0.88 F2 (0.45) F2CMA1PRSS1XIAPPRSS2
SCHEMBL9012400 0.88 F2 (0.44) F2CMA1PRSS1XIAPPRSS2
SCHEMBL9012012 0.87 F2 (0.42) F2CMA1PRSS1XIAPPRSS2
SCHEMBL9012156 0.86 F2 (0.42) F2CMA1PRSS1PRSS2PRSS3
SCHEMBL9012329 0.85 F2 (0.43) F2CMA1PRSS1XIAPPRSS2
SCHEMBL9012353 0.84 F2 (0.42) F2CMA1PRSS1PRSS2PRSS3
SCHEMBL9012021 0.82 F2 (0.42) F2PRSS1PRSS2PRSS3ACE
SCHEMBL9012126 0.81 F2 (0.43) F2CMA1PRSS1XIAPPRSS2

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