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SCHEMBL6625593

SCHEMBL6625593

Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)C1(Cc2ccccc2)CC([C@@H](NC(=O)c2cccc3ccccc23)C(C)C)=NO1

nearest known ligand 0.41

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CASP1 P29466 12/20 0.41
▸ CASP3 P42574 7/20 0.40
▸ CASP6 P55212 4/20 0.40
▸ CASP8 Q14790 4/20 0.40
▸ KDM4E B2RXH2 1/20 0.36
▸ ALDH1A1 P00352 1/20 0.36
▸ HPGD P15428 1/20 0.36

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
SCHEMBL6610884 0.93 CASP3 (0.39) CASP1CASP3CASP6CASP8KDM4E
SCHEMBL6611925 0.93 CASP3 (0.48) CASP1CASP3CASP6CASP8
SCHEMBL14068158 0.89 CASP3 (0.44) CASP1CASP3CASP6CASP8
SCHEMBL6613452 0.87 CASP3 (0.45) CASP1CASP3CASP6CASP8
SCHEMBL6613270 0.86 CASP1 (0.36) CASP1CASP3CASP6CASP8ALDH1A1
SCHEMBL8066197 0.86 CASP3 (0.48) CASP1CASP3CASP6CASP8
SCHEMBL6612006 0.85 CASP3 (0.41) CASP3CASP6CASP8
SCHEMBL6610133 0.84 CASP3 (0.47) CASP1CASP3CASP6CASP8
SCHEMBL6611761 0.84 CASP3 (0.47) CASP1CASP3CASP6CASP8
SCHEMBL6613189 0.84 CASP3 (0.45) CASP1CASP3CASP6CASP8

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-1212309-B1 CASPASE INHIBITOR LG CHEM INVESTMENT LTD (KR) 2004-08-18 — — EP claimed
US-6747050-B1 INHIBITING THE ACTIVITY OF CASPASES, PREVENTING INFLAMMATION AND APOPTOSIS LG CHEM INVESTMENT LTD. (KR) 2004-06-08 — — US disclosed
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