SCHEMBL2739372

SCHEMBL2739372

CC(C)(C)CCC(CO[N+](=O)[O-])O[N+](=O)[O-]

nearest known ligand 0.48

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 4/20 0.34
PTGS1 P23219 2/20 0.34
ALDH1A1 P00352 1/20 0.33

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
SCHEMBL13979211 0.90 PTGS2 (0.35) PTGS2PTGS1ALDH1A1
SCHEMBL13979199 0.88 PTGS1 (0.32) PTGS2PTGS1ALDH1A1
SCHEMBL13232588 0.86
SCHEMBL15928897 0.81 ALDH1A1 (0.30) ALDH1A1
SCHEMBL13979204 0.81 ALDH1A1 (0.35) PTGS2PTGS1ALDH1A1
SCHEMBL13979208 0.81 PTGS2 (0.33) PTGS2PTGS1
SCHEMBL14394578 0.79 PTGS2 (0.36) PTGS2PTGS1ALDH1A1
Nitroglycerin SCHEMBL15421 0.78 PTGS2 (0.40) PTGS2PTGS1ALDH1A1
Nitroglycerin SCHEMBL920644 0.78 PTGS2 (0.40) PTGS2PTGS1ALDH1A1
SCHEMBL2739371 0.78 ALDH1A1 (0.35) PTGS2ALDH1A1

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
US-20150376162-A1 NSAIDs DERIVATIVES AND USES THEREOF RESEARCH FOUNDATION OF THE CITY UNIVERSITY OF NEW YORK (US) 2015-12-31 US disclosed
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
US-20090131342-A1 Nitrosated and/or nitrosylated compounds, compositions and methods of use NITROMED, INC. (US) 2009-05-21 US disclosed
US-20080300292-A1 Nitrosated and Nitrosylated Compounds, Compositions and Methods for the Treatment of Ophthalmic Disorders NITROMED, INC (US) 2008-12-04 US disclosed
US-7282519-B2 Nitrosated and nitrosylated diuretic compounds, compositions and methods of use NITROMED, INC. (US) 2007-10-16 US disclosed
US-20070238740-A1 Nitrosated And Nitrosylated Cardiovascular Compounds, Compositions And Methods Of Use NITROMED, INC. (US) 2007-10-11 US disclosed
US-20070179150-A1 NITROSATED PROTON PUMP INHIBITORS, COMPOSITIONS AND METHODS OF USE NITROMED, INC. (US) 2007-08-02 US disclosed
US-7211590-B2 Nitrosated proton pump inhibitors, compositions and methods of use NITROMED, INC. (US) 2007-05-01 US disclosed
US-20070037821-A1 Nitrosated glutamic acid compounds, compositions and methods of use NITROMED, INC. (US) 2007-02-15 US disclosed
US-7163958-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NITROMED INC. (US) 2007-01-16 US disclosed
US-20070010571-A1 Nitrosated and nitrosylated cardiovascular compounds, compositions and methods of use NITROMED, INC. (US) 2007-01-11 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 (11 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 4/4885ALDH1A1 385/4885
US-20110098253-A1 Nitrosated Nonsteroidal Antiinflammatory Compounds, Compositions and Methods of Use NOS2, NOS1, NOS3 PTGS2 7/4885PTGS1 4/4885ALDH1A1 377/4885
US-20090131342-A1 Nitrosated and/or nitrosylated compounds, compositions and methods of use LTC4S, LTB4R2, LTB4R PTGS2 285/4885PTGS1 208/4885ALDH1A1 738/4885
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 PTGS2 7/4885PTGS1 4/4885ALDH1A1 385/4885
US-20080300292-A1 Nitrosated and Nitrosylated Compounds, Compositions and Methods for the Treatment of Ophthalmic Disorders NOS3, NOS1, NOS2 PTGS2 184/4885PTGS1 127/4885ALDH1A1 143/4885
US-20070179150-A1 NITROSATED PROTON PUMP INHIBITORS, COMPOSITIONS AND METHODS OF USE NOS1, PTGS1, NOS2 PTGS2 6/4885PTGS1 2/4885ALDH1A1 1299/4885
US-20070010571-A1 Nitrosated and nitrosylated cardiovascular compounds, compositions and methods of use REN, ACE, AGTR1 PTGS2 324/4885PTGS1 152/4885ALDH1A1 312/4885
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 PTGS2 7/4885PTGS1 4/4885ALDH1A1 385/4885
US-20150376162-A1 NSAIDs DERIVATIVES AND USES THEREOF PTGES, PTGES3, PTGS1 PTGS2 6/4885PTGS1 3/4885ALDH1A1 383/4885
US-20070238740-A1 Nitrosated And Nitrosylated Cardiovascular Compounds, Compositions And Methods Of Use REN, ECE1, EDNRA PTGS2 169/4885PTGS1 143/4885ALDH1A1 1323/4885
US-20070037821-A1 Nitrosated glutamic acid compounds, compositions and methods of use GLS, NOS2, NOS1 PTGS2 193/4885PTGS1 124/4885ALDH1A1 883/4885

“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.