SCHEMBL2739356

SCHEMBL2739356

CC(C)CCCNC(=O)NCCCO[N+](=O)[O-]

nearest known ligand 0.39

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.39
EPHX1 P07099 5/20 0.38
PTGS1 P23219 1/20 0.36
PTGS2 P35354 1/20 0.36
HRH3 Q9Y5N1 1/20 0.34
GAA P10253 2/20 0.34
MAPT P10636 1/20 0.34
HSD17B10 Q99714 1/20 0.34
NPC1 O15118 1/20 0.34
CYP3A4 P08684 1/20 0.34
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
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
SCHEMBL787360 0.79 CA12 (0.36) PTGS1PTGS2ALDH1A1
SCHEMBL11168376 0.79 EPHX1 (0.53) EPHX1HRH3GAAMEN1KMT2A
SCHEMBL10594419 0.79 PTGS1 (0.36) TSHREPHX1PTGS1PTGS2HSD17B10
SCHEMBL13979236 0.78 PTGS2 (0.36) TSHREPHX1PTGS1PTGS2HSD17B10
SCHEMBL9497864 0.78 DPP7 (0.37) TSHRGAAMEN1KMT2AALDH1A1
SCHEMBL12136422 0.77 CA12 (0.39) PTGS2ALDH1A1
SCHEMBL20381102 0.76 NPC1 (0.40) TSHREPHX1PTGS1PTGS2MAPT
SCHEMBL31605448 0.76 CA12 (0.40) PTGS2ALDH1A1
SCHEMBL2739353 0.76 CA12 (0.40) PTGS2ALDH1A1
SCHEMBL1774221 0.76 CA12 (0.40) 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 14 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8304409-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX S.A. (FR) 2012-11-06 US disclosed
US-8088762-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX S.A. (FR) 2012-01-03 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-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 (8 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 TSHR 3425/4885EPHX1 87/4885PTGS1 4/4885
US-20090131342-A1 Nitrosated and/or nitrosylated compounds, compositions and methods of use LTC4S, LTB4R2, LTB4R TSHR 2984/4885EPHX1 583/4885PTGS1 208/4885
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 TSHR 3425/4885EPHX1 87/4885PTGS1 4/4885
US-20080300292-A1 Nitrosated and Nitrosylated Compounds, Compositions and Methods for the Treatment of Ophthalmic Disorders NOS3, NOS1, NOS2 TSHR 2402/4885EPHX1 308/4885PTGS1 127/4885
US-20070010571-A1 Nitrosated and nitrosylated cardiovascular compounds, compositions and methods of use REN, ACE, AGTR1 TSHR 2805/4885EPHX1 65/4885PTGS1 152/4885
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 TSHR 3425/4885EPHX1 87/4885PTGS1 4/4885
US-20070238740-A1 Nitrosated And Nitrosylated Cardiovascular Compounds, Compositions And Methods Of Use REN, ECE1, EDNRA TSHR 2531/4885EPHX1 106/4885PTGS1 143/4885
US-20070037821-A1 Nitrosated glutamic acid compounds, compositions and methods of use GLS, NOS2, NOS1 TSHR 2536/4885EPHX1 789/4885PTGS1 124/4885

“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.