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SCHEMBL13637706

SCHEMBL13637706

O=C(O)C[C@H](NC(=O)CN1C(=O)C(NC(=O)CCc2ccccc2)CN(/C(=C\O)CCc2ccccc2)c2ccccc21)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1

nearest known ligand 0.38

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ CASP3 P42574 3/20 0.38
▸ CASP1 P29466 2/20 0.38
▸ XIAP P98170 5/20 0.34
▸ CYP3A4 P08684 4/20 0.34
▸ ACE P12821 3/20 0.33
▸ BCL2L11 O43521 1/20 0.33
▸ BCL2 P10415 1/20 0.33
▸ MCL1 Q07820 1/20 0.33
▸ OXTR P30559 1/20 0.31

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
SCHEMBL948837 0.92 CASP1 (0.45) CASP3CASP1XIAPCYP3A4ACE
SCHEMBL948838 0.92 CASP1 (0.45) CASP3CASP1XIAPCYP3A4ACE
SCHEMBL12914486 0.92 CASP1 (0.45) CASP3CASP1XIAPCYP3A4ACE
SCHEMBL951591 0.84 CASP1 (0.43) CASP3CASP1XIAPCYP3A4BCL2L11
SCHEMBL951590 0.84 CASP1 (0.43) CASP3CASP1XIAPCYP3A4BCL2L11
SCHEMBL12450533 0.79 CASP1 (0.47) CASP1XIAPCYP3A4OXTR
SCHEMBL1415352 0.78 CASP1 (0.45) CASP1XIAPCYP3A4ACEBCL2L11
SCHEMBL10247837 0.77 CASP1 (0.39) CASP1XIAPCYP3A4BCL2L11BCL2
SCHEMBL13139550 0.77 CASP1 (0.39) CASP1XIAPCYP3A4BCL2L11BCL2
SCHEMBL10199504 0.77 CASP1 (0.39) CASP1XIAPCYP3A4BCL2L11BCL2

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-2123665-A2 Inhibitors of interleukin-1Beta converting enzyme Vertex Pharmaceuticals Incorporated (US) 2009-11-25 — — EP disclosed