Sugi Predict

Sugi Predict / Compounds / SCHEMBL6613452

SCHEMBL6613452

SCHEMBL6613452

CC(C)[C@H](NC(=O)c1cncc2ccccc12)C1=NOC(Cc2ccccc2)(C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)C1

nearest known ligand 0.45

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CASP3 P42574 15/20 0.45
▸ CASP6 P55212 13/20 0.45
▸ CASP8 Q14790 13/20 0.45
▸ CASP1 P29466 3/20 0.36
▸ ITGB1 P05556 1/20 0.35
▸ ITGA4 P13612 1/20 0.35
▸ CCR1 P32246 1/20 0.35

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
SCHEMBL6611925 0.94 CASP3 (0.48) CASP3CASP6CASP8CASP1ITGB1
SCHEMBL6613189 0.89 CASP3 (0.45) CASP3CASP6CASP8CASP1ITGB1
SCHEMBL6611761 0.89 CASP3 (0.47) CASP3CASP6CASP8CASP1ITGB1
SCHEMBL6609958 0.88 CASP3 (0.43) CASP3CASP6CASP8CASP1ITGB1
SCHEMBL6613046 0.88 CASP3 (0.45) CASP3CASP6CASP8CASP1ITGB1
SCHEMBL8066197 0.88 CASP3 (0.48) CASP3CASP6CASP8CASP1ITGB1
SCHEMBL6611129 0.87 CASP3 (0.43) CASP3CASP6CASP8CASP1ITGB1
SCHEMBL6610703 0.87 CASP3 (0.44) CASP3CASP6CASP8CASP1ITGB1
SCHEMBL6625593 0.87 CASP1 (0.41) CASP3CASP6CASP8CASP1
SCHEMBL6612006 0.87 CASP3 (0.41) CASP3CASP6CASP8ITGB1ITGA4

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 disclosed
US-6747050-B1 INHIBITING THE ACTIVITY OF CASPASES, PREVENTING INFLAMMATION AND APOPTOSIS LG CHEM INVESTMENT LTD. (KR) 2004-06-08 — — US disclosed
Send feedback