SCHEMBL217802

SCHEMBL217802

COc1ccc2cc([C@H](C)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])ccc2c1[N+](=O)[O-]

nearest known ligand 0.55

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 10/20 0.55
PTGS1 P23219 5/20 0.55
ALDH1A1 P00352 1/20 0.36
CYP2C19 P33261 1/20 0.36
TDP1 Q9NUW8 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
MEN1 O00255 1/20 0.34
KMT2A Q03164 1/20 0.34
LMNA P02545 1/20 0.34
MAPT P10636 1/20 0.34
CYP2C9 P11712 1/20 0.34
TSHR P16473 1/20 0.34

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
SCHEMBL219937 0.84 PTGS2 (0.60) PTGS2PTGS1TDP1L3MBTL1LMNA
SCHEMBL217803 0.82 AKR1C3 (0.37) PTGS2PTGS1ALDH1A1CYP2C19TDP1
SCHEMBL22493014 0.78 AKR1C3 (0.55) PTGS2PTGS1LMNAMAPTCYP2C9
SCHEMBL22493016 0.78 AKR1C3 (0.55) PTGS2PTGS1LMNAMAPTCYP2C9
SCHEMBL217804 0.76 PTGS2 (0.35) PTGS2PTGS1ALDH1A1CYP2C19TDP1
SCHEMBL15631465 0.73 PTGS2 (0.76) PTGS2PTGS1LMNACYP2C9TSHR
SCHEMBL4379688 0.73 PTGS2 (0.46) PTGS2PTGS1ALDH1A1CYP2C19TDP1
SCHEMBL218780 0.71 PTGS2 (0.58) PTGS2PTGS1TDP1L3MBTL1LMNA
SCHEMBL15929229 0.69 PTGS2 (0.47) PTGS2PTGS1TDP1L3MBTL1LMNA
SCHEMBL1146953 0.68 PTGS2 (0.53) PTGS2PTGS1TDP1L3MBTL1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NICOX SA (FR) 2010-04-15 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-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-7163958-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NITROMED INC. (US) 2007-01-16 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 (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 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-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 PTGS2 7/4885PTGS1 4/4885ALDH1A1 385/4885
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 PTGS2 7/4885PTGS1 4/4885ALDH1A1 385/4885

“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.