SCHEMBL4250989

SCHEMBL4250989

C[N+](C)(C)CCOC(=O)CNC(=O)C(CSN=O)NC(=O)CCC(N)C(=O)O

nearest known ligand 0.47

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ PTGS1 P23219 1/20 0.47
▸ GSTK1 Q9Y2Q3 1/20 0.47
▸ GLO1 Q04760 3/20 0.44
▸ NOD1 Q9Y239 10/20 0.41
▸ FOLH1 Q04609 2/20 0.34

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
SCHEMBL13805073 0.89 PTGS1 (0.47) PTGS1GSTK1GLO1NOD1
SCHEMBL628352 0.89 GLO1 (0.49) PTGS1GSTK1GLO1NOD1
SCHEMBL2957092 0.87 PTGS1 (0.52) PTGS1GSTK1GLO1NOD1FOLH1
SCHEMBL2534816 0.85 PTGS1 (0.65) PTGS1GSTK1GLO1NOD1FOLH1
SCHEMBL2530952 0.85 PTGS1 (0.65) PTGS1GSTK1GLO1NOD1FOLH1
SCHEMBL3721473 0.85 PTGS1 (0.52) PTGS1GSTK1GLO1NOD1FOLH1
Bromide SCHEMBL4250677 0.85 PTGS1 (0.64) PTGS1GSTK1GLO1NOD1FOLH1
S-Nitrosoglutathione SCHEMBL28191391 0.84 PTGS1 (0.65) PTGS1GSTK1GLO1NOD1FOLH1
S-Nitrosoglutathione SCHEMBL28191352 0.84 PTGS1 (0.65) PTGS1GSTK1GLO1NOD1FOLH1
S-Nitrosoglutathione SCHEMBL1147641 0.83 PTGS1 (0.67) PTGS1GSTK1GLO1NOD1FOLH1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090149540-A1 Compositions and Methods for Attenuating Mitochondria-Mediated Cell Injury UNIVERSITY OF ROCHESTER 2009-06-11 — — US disclosed
EP-1965650-A2 COMPOSITIONS AND METHODS FOR ATTENUATING MITOCHONDRIA-MEDIATED CELL INJURY University of Rochester (US) 2008-09-10 — — EP disclosed
WO-2007076322-A2 COMPOSITIONS AND METHODS FOR ATTENUATING MITOCHONDRIA-MEDIATED CELL INJURY UNIVERSITY OF ROCHESTER (US) 2007-07-05 — — WO disclosed
US-20060122267-A1 Compositions and methods for attenuating mitochondria-mediated cell injury NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2006-06-08 — — 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-20090149540-A1 Compositions and Methods for Attenuating Mitochondria-Mediated Cell Injury SHMT2, TXN2, TXNRD2 PTGS1 219/4885GSTK1 164/4885GLO1 273/4885
US-20060122267-A1 Compositions and methods for attenuating mitochondria-mediated cell injury SHMT2, TXN2, TXNRD2 PTGS1 222/4885GSTK1 165/4885GLO1 276/4885

“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.

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