SCHEMBL7735626

SCHEMBL7735626

CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)C(=O)COc1c(Cl)cccc1Cl

nearest known ligand 0.51

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CASP3 P42574 14/20 0.51
CASP1 P29466 7/20 0.48
CASP7 P55210 8/20 0.47
CASP9 P55211 5/20 0.47
CASP10 Q92851 3/20 0.46
CASP8 Q14790 4/20 0.46
CASP6 P55212 3/20 0.46
CASP4 P49662 3/20 0.45
ELANE P08246 1/20 0.44
REN P00797 1/20 0.43
CASP5 P51878 1/20 0.43
CTSB P07858 1/20 0.43
CTSK P43235 1/20 0.43

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
SCHEMBL645918 0.89 CASP3 (0.57) CASP3CASP1CASP7CASP9CASP10
SCHEMBL713780 0.85 CASP3 (0.56) CASP3CASP1CASP7CASP9CASP10
SCHEMBL2033191 0.85 CASP3 (0.56) CASP3CASP1CASP7CASP9CASP10
SCHEMBL8247253 0.83 CASP3 (0.67) CASP3CASP1CASP8CASP6
SCHEMBL8402109 0.83 CASP1 (0.59) CASP3CASP1CASP7CASP9CASP8
SCHEMBL13197161 0.83 CASP1 (0.59) CASP3CASP1CASP7CASP9CASP8
SCHEMBL7745119 0.83 CASP3 (0.67) CASP3CASP1CASP8CASP6
SCHEMBL12946446 0.83 CASP1 (0.59) CASP3CASP1CASP7CASP9CASP8
SCHEMBL949009 0.83 CASP1 (0.59) CASP3CASP1CASP7CASP9CASP8
SCHEMBL614741 0.82 CASP3 (0.62) CASP3CASP1CASP7CASP9CASP10

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
US-6423840-B1 FORMING N-ACYLAMINO COMPOUND VERTEX PHARMACEUTICALS INCORPORATED 2002-07-23 US disclosed