SCHEMBL2014045

SCHEMBL2014045

NC(=O)CCCO[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 4/20 0.41
CA1 P00915 4/20 0.41
CA2 P00918 4/20 0.41
CA4 P22748 4/20 0.41
CA9 Q16790 4/20 0.41
ESR2 Q92731 3/20 0.38
ALDH1A1 P00352 1/20 0.36
PTGS2 P35354 2/20 0.36
MEN1 O00255 2/20 0.31
KMT2A Q03164 2/20 0.31
CYP2C9 P11712 1/20 0.31
ALOX15 P16050 1/20 0.31
CYP2C19 P33261 1/20 0.31
HSD17B10 Q99714 1/20 0.31
PTGS1 P23219 1/20 0.30
MAPT P10636 1/20 0.30
LMNA P02545 1/20 0.30
BLM P54132 1/20 0.30
HBB P68871 1/20 0.30
HIF1A Q16665 1/20 0.30

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
SCHEMBL2009739 0.93 CA12 (0.44) CA12CA1CA2CA4CA9
SCHEMBL2011795 0.88
SCHEMBL457635 0.82 LMNA (0.44) CA12CA1CA2CA4CA9
SCHEMBL13979249 0.80 PTGS2 (0.41) CA12CA1CA2CA4CA9
Methane SCHEMBL2013629 0.80 LMNA (0.43) CA12CA1CA2CA4CA9
Silver SCHEMBL2239077 0.80 CA1 (0.38) CA12CA1CA2CA4CA9
SCHEMBL5039623 0.80 ALDH1A1 (0.39) CA12CA1CA2CA4CA9
SCHEMBL8710070 0.78 CA12 (0.46) CA12CA1CA2CA4CA9
Ethane SCHEMBL2012141 0.78 ESR2 (0.42) ESR2ALDH1A1PTGS2MEN1KMT2A
SCHEMBL4731008 0.77 CA12 (0.48) CA12CA1CA2CA4CA9

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 22 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1539729-A4 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NITROMED INC (US) 2008-02-20 EP claimed
US-7163958-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NITROMED INC. (US) 2007-01-16 US claimed
EP-1539729-A2 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE Nitromed, Inc. (US) 2005-06-15 EP claimed
US-20040024057-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use related applications NITROMED, INC. 2004-02-05 US claimed
WO-2004004648-A2 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NITROMED, INC. (US) 2004-01-15 WO claimed
US-9365489-B2 Nitrooxy alkanoic acids and derivatives thereof in feed for reducing methane emission in ruminants, and/or to improve ruminant performance DSM IP ASSETS B.V. (NL) 2016-06-14 US disclosed
US-8784871-B2 Nitrooxy alkanoic acids and derivatives thereof in feed for reducing methane emission in ruminants, and/or to improve ruminant performance DSM IP ASSETS B.V. (NL) 2014-07-22 US disclosed
US-20140134282-A1 NITROOXY ALKANOIC ACIDS AND DERIVATIVES THEREOF IN FEED FOR REDUCING METHANE EMISSION IN RUMINANTS, AND/OR TO IMPROVE RUMINANT PERFORMANCE DSM IP ASSETS B.V. (NL) 2014-05-15 US disclosed
EP-2509435-B1 NITROOXY ALKANOIC ACIDS AND DERIVATIVES THEREOF IN FEED FOR REDUCING METHANE EMISSION IN RUMINANTS, AND/OR TO IMPROVE RUMINANT PERFORMANCE DSM IP ASSETS BV (NL) 2014-02-26 EP disclosed
US-20120315339-A1 NITROOXY ALKANOIC ACIDS AND DERIVATIVES THEREOF IN FEED FOR REDUCING METHANE EMISSION IN RUMINANTS, AND/OR TO IMPROVE RUMINANT PERFORMANCE DSM IP ASSETS B.V. (NL) 2012-12-13 US disclosed
US-8304409-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX S.A. (FR) 2012-11-06 US disclosed
EP-2509435-A1 NITROOXY ALKANOIC ACIDS AND DERIVATIVES THEREOF IN FEED FOR REDUCING METHANE EMISSION IN RUMINANTS, AND/OR TO IMPROVE RUMINANT PERFORMANCE DSM IP Assets B.V. (NL) 2012-10-17 EP disclosed
US-7754772-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX, S.A. (FR) 2010-07-13 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-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 CA12 3151/4885CA1 2841/4885CA2 1073/4885
US-20140134282-A1 NITROOXY ALKANOIC ACIDS AND DERIVATIVES THEREOF IN FEED FOR REDUCING METHANE EMISSION IN RUMINANTS, AND/OR TO IMPROVE RUMINANT PERFORMANCE PIGS, TECR, CYP4X1 CA12 3279/4885CA1 1747/4885CA2 1208/4885
US-20040024057-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use related applications NOS2, NOS1, NOS3 CA12 2643/4885CA1 2617/4885CA2 843/4885
US-20120315339-A1 NITROOXY ALKANOIC ACIDS AND DERIVATIVES THEREOF IN FEED FOR REDUCING METHANE EMISSION IN RUMINANTS, AND/OR TO IMPROVE RUMINANT PERFORMANCE PIGS, TECR, CYP4X1 CA12 3279/4885CA1 1747/4885CA2 1208/4885
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 CA12 3151/4885CA1 2841/4885CA2 1073/4885
US-20050222243-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NOS2, NOS1, NOS3 CA12 3151/4885CA1 2841/4885CA2 1073/4885

“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.