SCHEMBL220697

SCHEMBL220697

COc1ccc2c(c1)c(CC(=O)OCC(=O)NCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1

nearest known ligand 0.78

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 17/20 0.78
PTGS1 P23219 8/20 0.78
HTR1A P08908 1/20 0.68
PKM P14618 1/20 0.68
GLO1 Q04760 1/20 0.68
HIF1A Q16665 1/20 0.68
CNR2 P34972 1/20 0.66
AKR1C3 P42330 1/20 0.66
HRH4 Q9H3N8 1/20 0.63

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
SCHEMBL5806528 0.87 PTGS2 (1.00) PTGS2PTGS1HRH4
SCHEMBL4021172 0.87 PTGS2 (0.79) PTGS2PTGS1HTR1APKMGLO1
SCHEMBL217602 0.85 PTGS2 (0.68) PTGS2PTGS1HTR1APKMGLO1
SCHEMBL12106622 0.85 PTGS2 (0.84) PTGS2PTGS1AKR1C3HRH4
SCHEMBL12609004 0.85 PTGS2 (0.71) PTGS2PTGS1HTR1APKMGLO1
SCHEMBL12106520 0.85 PTGS2 (0.71) PTGS2PTGS1HTR1APKMGLO1
SCHEMBL14398315 0.84 PTGS1 (0.82) PTGS2PTGS1HTR1APKMGLO1
SCHEMBL12609003 0.82 PTGS2 (0.85) PTGS2PTGS1HTR1APKMGLO1
Acemetacin SCHEMBL23843 0.82 PTGS2 (1.00) PTGS2PTGS1HTR1APKMGLO1
Acemetacin SCHEMBL29402955 0.82 PTGS2 (1.00) PTGS2PTGS1HTR1APKMGLO1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040024057-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use related applications NITROMED, INC. 2004-02-05 US claimed
US-8304409-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX S.A. (FR) 2012-11-06 US disclosed
US-8222277-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX S.A. (FR) 2012-07-17 US disclosed
US-8088762-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX S.A. (FR) 2012-01-03 US disclosed
US-20110098253-A1 Nitrosated Nonsteroidal Antiinflammatory Compounds, Compositions and Methods of Use NICOX S.A. (IT) 2011-04-28 US disclosed
US-7883714-B2 (2R)-2,3-bis(nitrooxy)propyl(2S)-2(6-methoxy(2-naphthyl)propanoate, used for treating inflammation, pain and fever; gastrointestinal disorders; wound healing agents; preventing gastrointestinal, renal and/or respiratory toxicities; side effect reduction; kits NICOX S.A. (FR) 2011-02-08 US disclosed
US-7754772-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX, S.A. (FR) 2010-07-13 US disclosed
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NICOX SA (FR) 2010-06-03 US disclosed
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NICOX SA (FR) 2010-04-15 US disclosed
US-20100093708-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NICOX SA (FR) 2010-04-15 US disclosed
EP-1539729-A4 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NITROMED INC (US) 2008-02-20 EP disclosed
US-7163958-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NITROMED INC. (US) 2007-01-16 US disclosed
US-20050222243-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NITROMED, INC. (US) 2005-10-06 US disclosed
EP-1539729-A2 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE Nitromed, Inc. (US) 2005-06-15 EP disclosed
US-20040024057-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use related applications NITROMED, INC. 2004-02-05 US disclosed
WO-2004004648-A2 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NITROMED, INC. (US) 2004-01-15 WO 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 (6 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-20100093708-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 PTGS2 7/4885PTGS1 4/4885HTR1A 2512/4885
US-20110098253-A1 Nitrosated Nonsteroidal Antiinflammatory Compounds, Compositions and Methods of Use NOS2, NOS1, NOS3 PTGS2 7/4885PTGS1 4/4885HTR1A 2532/4885
US-20040024057-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use related applications NOS2, NOS1, NOS3 PTGS2 7/4885PTGS1 5/4885HTR1A 2385/4885
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 PTGS2 7/4885PTGS1 4/4885HTR1A 2512/4885
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 PTGS2 7/4885PTGS1 4/4885HTR1A 2512/4885
US-20050222243-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NOS2, NOS1, NOS3 PTGS2 7/4885PTGS1 4/4885HTR1A 2512/4885

“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.