SCHEMBL7745213

SCHEMBL7745213

CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1

nearest known ligand 0.64

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
CASP3 P42574 11/20 0.64
CARM1 Q86X55 1/20 0.44
CASP6 P55212 5/20 0.44
CASP8 Q14790 5/20 0.44
CASP1 P29466 7/20 0.43
ELANE P08246 1/20 0.43
CASP7 P55210 1/20 0.42
CASP9 P55211 1/20 0.42

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
SCHEMBL20099199 0.90 CASP3 (0.50) CASP3CASP6CASP8CASP1ELANE
SCHEMBL17429415 0.89 CASP3 (0.50) CASP3CASP6CASP8CASP1ELANE
SCHEMBL5667841 0.78 CASP3 (0.60) CASP3CASP6CASP8
SCHEMBL24213871 0.77 CASP3 (0.56) CASP3CASP6CASP8CASP1CASP7
SCHEMBL14646635 0.77 CASP3 (0.56) CASP3CASP6CASP8CASP1CASP7
SCHEMBL17494194 0.77 CASP3 (0.56) CASP3CASP6CASP8CASP1CASP7
Naphthalene SCHEMBL7418235 0.77 CASP1 (0.55) CASP3CASP1
SCHEMBL14070409 0.77 CASP3 (0.56) CASP3CASP8CASP1ELANECASP7
SCHEMBL7472606 0.76 CASP3 (0.56) CASP3CASP8CASP1ELANECASP7
SCHEMBL614741 0.75 CASP3 (0.62) CASP3CASP6CASP8CASP1ELANE

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150343011-A1 Treatment Of HIV-1 Infection And AIDS THE J. DAVID GLADSTONE INSTITUTES 2015-12-03 US disclosed
US-20100040607-A1 Combination Therapy with Inhibitors of HMGB and Caspase for the Treatment of Inflammatory Diseases NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2010-02-18 US disclosed
US-20100040607-A1 Combination Therapy with Inhibitors of HMGB and Caspase for the Treatment of Inflammatory Diseases NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2010-02-18 US disclosed
EP-1177168-B1 CASPASE INHIBITORS AND THE USE THEREOF CYTOVIA INC (US) 2007-05-30 EP disclosed
WO-2004002401-A2 CASPASE INHIBITORS FOR THE TREATMENT OF DISEASES AND CONDITIONS CAUSED BY EXPOSURE TO RADIONUCLIDES, BIOLOGICAL AGENTS, OR CHEMICAL AGENTS CYTOVIA, INC. (US) 2004-01-08 WO disclosed
US-6620782-B1 Substituted 2-aminobenzamide caspase inhibitors and the use thereof CYTOVIA, INC. 2003-09-16 US disclosed
US-6620782-B1 Substituted 2-aminobenzamide caspase inhibitors and the use thereof CYTOVIA, INC. 2003-09-16 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-20150343011-A1 Treatment Of HIV-1 Infection And AIDS CD4, CASP1, PYCARD CASP3 18/4885CARM1 2342/4885CASP6 22/4885
US-20100040607-A1 Combination Therapy with Inhibitors of HMGB and Caspase for the Treatment of Inflammatory Diseases HMGB2, HMGB3, HMGB1 CASP3 61/4885CARM1 4365/4885CASP6 18/4885

“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.