SCHEMBL8772005

SCHEMBL8772005

CC(COc1ccc(S(C)(=O)=O)cc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C

nearest known ligand 0.51

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CA2 P00918 8/20 0.51
CTSS P25774 1/20 0.44
CTSK P43235 1/20 0.44
ADAMTS4 O75173 1/20 0.43
CA1 P00915 6/20 0.42
CA9 Q16790 6/20 0.42
CA12 O43570 5/20 0.42
CA4 P22748 1/20 0.42
CA7 P43166 1/20 0.42
MMP13 P45452 1/20 0.41
TRPA1 O75762 1/20 0.41
GPR119 Q8TDV5 1/20 0.40
BCL2 P10415 1/20 0.39

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
SCHEMBL9229620 0.84 CA2 (0.44) CA2ADAMTS4CA1CA9CA12
SCHEMBL8771777 0.84 CA2 (0.43) CA2CTSSCTSKTRPA1
SCHEMBL8771994 0.84 ALDH1A1 (0.47) CA2CTSSCTSK
SCHEMBL8771955 0.83 CTSS (0.44) CA2CTSSCTSKTRPA1
SCHEMBL8772014 0.83 CTSK (0.53) CA2CTSSCTSKTRPA1
SCHEMBL8772006 0.80 CTSS (0.47) CA2CTSSCTSKTRPA1
SCHEMBL8772000 0.75 MMP2 (0.46) CTSSCTSKTRPA1
SCHEMBL27895372 0.75 MTNR1A (0.49) CA2CTSSCTSKCA1CA9
SCHEMBL8771904 0.75 ALDH1A1 (0.46) CA2CTSSCTSKTRPA1
SCHEMBL8771755 0.74 CTSS (0.56) CA2CTSSCTSK

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-0648740-B1 AMINO ACID AMIDE DERIVATIVE, AGROHORTICULTURAL BACTERICIDE, AND PRODUCTION PROCESS KUMIAI CHEMICAL INDUSTRY CO (JP) 1997-10-08 EP disclosed
EP-0648740-A1 AMINO ACID AMIDE DERIVATIVE, AGROHORTICULTURAL BACTERICIDE, AND PRODUCTION PROCESS KUMIAI CHEMICAL INDUSTRY CO., LTD. (JP) 1995-04-19 EP disclosed