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SCHEMBL7899661

SCHEMBL7899661

O=C(O)CC(NC(=O)CN1C(=O)c2ccccc2CC1I)C(=O)CNS(=O)(=O)CC12CCC(CC1)C2

nearest known ligand 0.37

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ CASP1 P29466 10/20 0.37
▸ CASP3 P42574 1/20 0.31
▸ CASP9 P55211 1/20 0.31
▸ CASP8 Q14790 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
SCHEMBL7417602 0.86 ITGB3 (0.40) CASP1CASP3CASP9CASP8
SCHEMBL7417598 0.86 ITGB3 (0.40) CASP1CASP3CASP9CASP8
SCHEMBL7383422 0.69 ITGB3 (0.45) CASP1CASP3CASP9CASP8
SCHEMBL7376746 0.68 ITGB3 (0.40) CASP1CASP3CASP9CASP8
SCHEMBL7601197 0.67 CASP1 (0.54) CASP1CASP3CASP9CASP8
SCHEMBL7382605 0.67 CASP1 (0.54) CASP1CASP3CASP9CASP8
SCHEMBL7376631 0.67 CASP1 (0.49) CASP1CASP3CASP9CASP8
SCHEMBL7891700 0.64 ALDH1A1 (0.45) CASP1
SCHEMBL312343 0.61 ITGB3 (0.51) CASP1CASP3CASP9CASP8
SCHEMBL8411016 0.61 ITGB3 (0.51) CASP1CASP3CASP9CASP8

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-6316415-B1 INHIBITORS OF INTERLEUKIN-1.BETA. CONVERTING ENZYME THAT HAVE THE TREATMENT OF STROKE, REPERFUSION INJURY, ALZHEIMER'S DISEASE, SHIGELLOSIS, INFLAMMATORY DISEASES, SEPTIC SHOCK AND TO AN INHIBITOR OF INTERLEUKIN-1.BETA. CONVERTING ENZYME. BASF AKTIENGESELLSCHAFT (DE) 2001-11-13 — — US disclosed