SCHEMBL219988

SCHEMBL219988

COc1ccc2cc([C@](C)(CC(=O)N(C)CC(=O)NCCO[N+](=O)[O-])C(=O)O)ccc2c1

nearest known ligand 0.37

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
SCN9A Q15858 2/20 0.37
ALDH1A1 P00352 3/20 0.34
MAPT P10636 1/20 0.34
TSHR P16473 1/20 0.34
NPSR1 Q6W5P4 1/20 0.34
HPGD P15428 1/20 0.34
HTT P42858 1/20 0.34
PTGS1 P23219 1/20 0.34
PTGS2 P35354 1/20 0.34
KDM4E B2RXH2 1/20 0.34
HSD17B10 Q99714 1/20 0.34
LMNA P02545 1/20 0.34
ADORA3 P0DMS8 2/20 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
SCHEMBL218530 0.86 PTGS1 (0.34) ALDH1A1HPGDPTGS1KDM4EHSD17B10
SCHEMBL219247 0.86 PPARG (0.36) ALDH1A1HPGDPTGS1PTGS2KDM4E
SCHEMBL221208 0.84 BCHE (0.37) ALDH1A1PTGS1KDM4E
SCHEMBL220332 0.84 PPARG (0.37) PTGS2KDM4E
SCHEMBL5149460 0.83 PTGS1 (0.44) ALDH1A1MAPTPTGS1PTGS2KDM4E
SCHEMBL219091 0.79 HCRTR1 (0.34) PTGS1KDM4ELMNA
SCHEMBL220018 0.79 SMN1; SMN2 (0.37) ALDH1A1MAPTPTGS1
SCHEMBL5151986 0.77 PTGS2 (0.39) ALDH1A1MAPTHPGDPTGS1PTGS2
SCHEMBL219070 0.77 KDM4E (0.40) ALDH1A1TSHRHPGDPTGS1PTGS2
SCHEMBL219987 0.77 AKR1C3 (0.45) SCN9ATSHRPTGS1PTGS2ADORA3

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 11 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-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-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
EP-1539729-A2 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE Nitromed, Inc. (US) 2005-06-15 EP 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 (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-20100093708-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 SCN9A 1290/4885ALDH1A1 385/4885MAPT 3779/4885
US-20110098253-A1 Nitrosated Nonsteroidal Antiinflammatory Compounds, Compositions and Methods of Use NOS2, NOS1, NOS3 SCN9A 1789/4885ALDH1A1 377/4885MAPT 3591/4885
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 SCN9A 1290/4885ALDH1A1 385/4885MAPT 3779/4885
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 SCN9A 1290/4885ALDH1A1 385/4885MAPT 3779/4885

“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.