SCHEMBL457413

SCHEMBL457413

CC(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-]

nearest known ligand 0.48

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 5/20 0.47
PTGS1 P23219 2/20 0.47
CA1 P00915 1/20 0.35
CA2 P00918 1/20 0.35
CA4 P22748 1/20 0.35
TDP1 Q9NUW8 1/20 0.34
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
ALDH1A1 P00352 2/20 0.31
TP53 P04637 1/20 0.31
MAPT P10636 1/20 0.31
LMNA P02545 1/20 0.31
HSD17B10 Q99714 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31

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
SCHEMBL16267877 0.93 PTGS2 (0.39) PTGS2PTGS1TDP1MEN1KMT2A
Nitroglycerin SCHEMBL11214377 0.90 ALDH1A1 (0.47) PTGS2PTGS1CA1CA2CA4
SCHEMBL4587225 0.86 PTGS2 (0.45) PTGS2PTGS1CA1CA2CA4
SCHEMBL4587241 0.86 PTGS2 (0.45) PTGS2PTGS1CA1CA2CA4
SCHEMBL16267973 0.86 PTGS2 (0.49) PTGS2PTGS1TDP1MEN1KMT2A
SCHEMBL4369881 0.85 PTGS2 (0.40) PTGS2PTGS1ALDH1A1SMN1; SMN2
SCHEMBL15507452 0.84 ALDH1A1 (0.37) PTGS2PTGS1TDP1MEN1KMT2A
Nitroglycerin SCHEMBL920644 0.82 PTGS2 (0.40) PTGS2PTGS1ALDH1A1
Nitroglycerin SCHEMBL15421 0.82 PTGS2 (0.40) PTGS2PTGS1ALDH1A1
SCHEMBL4367696 0.82 PTGS2 (0.39) PTGS2PTGS1CA1CA2CA4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0769309-A2 Extinguishing chain for fighting fires Dynamit Nobel GmbH Explosivstoff- und Systemtechnik (DE) 1997-04-23 EP claimed
EP-3004293-A2 ADDITIVE FOR CETANE NUMBER INCREASE OF DIESEL FUELS AND BIO-DIESEL FUELS AND ITS USE Slovenská Technická Univerzita v Bratislave Strojnicka Fakulta (SK) 2016-04-13 EP disclosed
EP-2614050-B1 1,5-DIARYL-2-ALKYLPYRROLE-3-SUBSTITUTED NITRO ESTERS, SELECTIVE COX-2 INHIBITORS AND NITRIC OXIDE DONORS Rottapharm Biotech Srl (IT) 2016-01-20 EP disclosed
US-9162979-B2 1,5-Diary1-2-alkylpyrrole-3-substituted nitro esters, selective COX-2 inhibitors and nitric oxide donors ROTTAPHARM BIOTECH S.R.L. (IT) 2015-10-20 US disclosed
WO-2014193314-A2 ADDITIVE FOR CETANE NUMBER INCREASE OF DIESEL FUELS AND BIO-DIESEL FUELS AND ITS USE SLOVENSKÁ TECHNICKÁ UNIVERZITA V BRATISLAVE (SK) 2014-12-04 WO disclosed
EP-2614050-A1 1,5-DIARYL-2-ALKYLPYRROLE-3-SUBSTITUTED NITRO ESTERS, SELECTIVE COX-2 INHIBITORS AND NITRIC OXIDE DONORS Rottapharm S.p.A. (IT) 2013-07-17 EP disclosed
US-20130165494-A1 1,5-Diaryl-2-alkylpyrrole-3-Substituted Nitro Esters, Selective COX-2 Inhibitors and Nitric Oxide Donors ROTTAPHARM S.P.A. (IT) 2013-06-27 US disclosed
US-8404736-B2 Heterocyclic amide derivatives as EP4 receptor antagonists BETA PHARMA CANADA INC. (CA) 2013-03-26 US disclosed
WO-2012032479-A1 L,5-DIARYL-2-ALKVLPVRROLE-3-SUBSTITUTED NITRO ESTERS, SELECTIVE COX-2 INHIBITORS AND NITRIC OXIDE DONORS ROTTAPHARM S.P.A. (IT) 2012-03-15 WO disclosed
US-20110136887-A1 Heterocyclic Amide Derivatives as EP4 Receptor Antagonists BETA PHARMA CANADA INC. (CA) 2011-06-09 US disclosed
US-7622501-B2 Nitric oxide releasing prodrugs of diaryl-2-(5H)-furanones as cyclooxygenase-2 inhibitors MERCK FROSST CANADA & CO. (CA) 2009-11-24 US disclosed
US-7622501-B2 Nitric oxide releasing prodrugs of diaryl-2-(5H)-furanones as cyclooxygenase-2 inhibitors MERCK FROSST CANADA & CO. (CA) 2009-11-24 US disclosed
US-20080242722-A1 Combination Therapy for Treating Cyclooxygenase-2 Mediated Diseases or Conditions in Patients at Risk of Thrombotic Cardiovascular Events DUFRESNE CLAUDE 2008-10-02 US disclosed
US-20080242643-A1 Nitric Oxide Releasing Prodrugs of Diaryl-2-(5H)-Furanones as Cyclooxygenase-2 Inhibitors DUFRESNE CLAUDE 2008-10-02 US disclosed
US-20080242643-A1 Nitric Oxide Releasing Prodrugs of Diaryl-2-(5H)-Furanones as Cyclooxygenase-2 Inhibitors DUFRESNE CLAUDE 2008-10-02 US disclosed
EP-1711459-A4 NITRIC OXIDE RELEASING PRODRUGS OF DIARYL-2-(5H)-FURANONES AS CYCLOOXYGENASE-2 INHIBITORS MERCK FROSST COMPANY (CA) 2008-01-02 EP disclosed
EP-1711459-A1 NITRIC OXIDE RELEASING PRODRUGS OF DIARYL-2-(5H)-FURANONES AS CYCLOOXYGENASE-2 INHIBITORS Merck Frosst Company (CA) 2006-10-18 EP disclosed
WO-2005070883-A1 NITRIC OXIDE RELEASING PRODRUGS OF DIARYL-2-(5H)-FURANONES AS CYCLOOXYGENASE-2 INHIBITORS MERCK FROSST COMPANY (CA) 2005-08-04 WO disclosed
EP-0769309-A2 Extinguishing chain for fighting fires Dynamit Nobel GmbH Explosivstoff- und Systemtechnik (DE) 1997-04-23 EP 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 (4 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-20080242722-A1 Combination Therapy for Treating Cyclooxygenase-2 Mediated Diseases or Conditions in Patients at Risk of Thrombotic Cardiovascular Events PTGS2, PTGS1, PTGES2 PTGS2 1/4885PTGS1 2/4885CA1 2474/4885
US-20080242643-A1 Nitric Oxide Releasing Prodrugs of Diaryl-2-(5H)-Furanones as Cyclooxygenase-2 Inhibitors PTGIS, PTGS1, PTGS2 PTGS2 3/4885PTGS1 2/4885CA1 2831/4885
US-20130165494-A1 1,5-Diaryl-2-alkylpyrrole-3-Substituted Nitro Esters, Selective COX-2 Inhibitors and Nitric Oxide Donors NOS3, PTGER3, PTGES3 PTGS2 9/4885PTGS1 12/4885CA1 3642/4885
US-20110136887-A1 Heterocyclic Amide Derivatives as EP4 Receptor Antagonists PTGER4, PTGER1, PTGER2 PTGS2 21/4885PTGS1 16/4885CA1 4128/4885

“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.