SCHEMBL8772000

SCHEMBL8772000

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

nearest known ligand 0.52

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
MMP2 P08253 2/20 0.46
MMP3 P08254 1/20 0.46
CTSS P25774 1/20 0.43
CTSK P43235 1/20 0.43
TRPA1 O75762 1/20 0.39
MTNR1A P48039 1/20 0.38
MTNR1B P49286 1/20 0.38

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
SCHEMBL8772014 0.91 CTSK (0.53) MMP2MMP3CTSSCTSKTRPA1
SCHEMBL9228630 0.84 MMP2 (0.45) MMP2MMP3TRPA1
SCHEMBL8771923 0.84 MMP2 (0.46) MMP2MMP3MTNR1AMTNR1B
SCHEMBL8771755 0.82 CTSS (0.56) MMP2MMP3CTSSCTSK
SCHEMBL8771906 0.82 MTNR1A (0.50) MMP2MMP3MTNR1AMTNR1B
SCHEMBL8771775 0.81 MMP2 (0.46) MMP2MMP3MTNR1AMTNR1B
SCHEMBL8771821 0.81 MMP2 (0.46) MMP2MMP3MTNR1AMTNR1B
SCHEMBL8772021 0.81 MMP2 (0.46) MMP2MMP3MTNR1AMTNR1B
SCHEMBL8771770 0.81 MMP2 (0.46) MMP2MMP3
SCHEMBL8771799 0.79 MMP2 (0.44) MMP2MMP3MTNR1AMTNR1B

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