SCHEMBL2744395

SCHEMBL2744395

CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)C(F)C(=O)C(F)C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(C)C

nearest known ligand 0.68

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CASP3 P42574 17/20 0.68
CASP7 P55210 13/20 0.68
CASP1 P29466 8/20 0.68
CASP9 P55211 6/20 0.68
CASP4 P49662 3/20 0.53
CASP10 Q92851 3/20 0.53
CASP8 Q14790 2/20 0.53
CASP5 P51878 1/20 0.53
CASP6 P55212 1/20 0.53
CTSB P07858 1/20 0.50
CTSK P43235 1/20 0.50

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
SCHEMBL3317466 0.93 CASP3 (0.62) CASP3CASP7CASP1CASP9CASP4
SCHEMBL20543505 0.90 CASP3 (0.58) CASP3CASP7CASP1CASP9CASP4
SCHEMBL158671 0.90 CASP1 (0.56) CASP3CASP7CASP1CASP9CTSB
SCHEMBL29362585 0.89 CASP3 (0.76) CASP3CASP7CASP1CASP9CASP4
SCHEMBL17326941 0.89 CASP3 (0.72) CASP3CASP7CASP1CASP9CASP4
SCHEMBL29732392 0.88 CASP3 (0.71) CASP3CASP7CASP1CASP9CASP4
SCHEMBL20239336 0.88 CASP3 (0.71) CASP3CASP7CASP1CASP9CASP4
SCHEMBL811863 0.87 CASP3 (0.55) CASP3CASP7CASP1CASP9CASP4
SCHEMBL28840715 0.87 CASP3 (0.55) CASP3CASP7CASP1CASP9CASP4
SCHEMBL2038936 0.86 CASP3 (0.69) CASP3CASP7CASP1CASP9CASP4

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8178727-B2 Bis(arylmethylidene)acetone compound, anti-cancer agent, carcinogenesis-preventive agent, inhibitor of expression of Ki-Ras, ErbB2, c-Myc and Cycline D1, β-catenin-degrading agent, and p53 expression enhancer NATIONAL UNIVERSITY CORPORATION TOHOKU UNIVERSITY (JP) 2012-05-15 US disclosed
US-20100152493-A1 BIS(ARYLMETHYLIDENE)ACETONE COMPOUND, ANTI-CANCER AGENT, CARCINOGENESIS-PREVENTIVE AGENT, INHIBITOR OF EXPRESSION OF Ki-Ras, ErbB2, c-Myc AND CYCLINE D1, BETA-CATENIN-DEGRADING AGENT, AND p53 EXPRESSION ENHANCER SHIBATA, HIROYUKI (JP) 2010-06-17 US disclosed
US-20040198716-A1 Cysteine protease inhimbitors ARAD DORIT (US) 2004-10-07 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20100152493-A1 BIS(ARYLMETHYLIDENE)ACETONE COMPOUND, ANTI-CANCER AGENT, CARCINOGENESIS-PREVENTIVE AGENT, INHIBITOR OF EXPRESSION OF Ki-Ras, ErbB2, c-Myc AND CYCLINE D1, BETA-CATENIN-DEGRADING AGENT, AND p53 EXPRESSION ENHANCER MYC, CCNE2, CCNE1 CASP3 1157/4885CASP7 1570/4885CASP1 2057/4885
US-20040198716-A1 Cysteine protease inhimbitors CTRL, PREP, CLPP CASP3 98/4885CASP7 235/4885CASP1 14/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.