SCHEMBL221208

SCHEMBL221208

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

nearest known ligand 0.41

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
BCHE P06276 7/20 0.37
ACHE P22303 7/20 0.37
PPARG P37231 1/20 0.34
KDM4E B2RXH2 2/20 0.33
PTGS1 P23219 1/20 0.33
AKR1C3 P42330 1/20 0.33
AKR1C2 P52895 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
SCHEMBL218530 0.94 PTGS1 (0.34) BCHEACHEKDM4EPTGS1AKR1C3
SCHEMBL220332 0.88 PPARG (0.37) BCHEACHEPPARGKDM4E
SCHEMBL219247 0.86 PPARG (0.36) PPARGKDM4EPTGS1AKR1C3AKR1C2
SCHEMBL219091 0.85 HCRTR1 (0.34) PPARGKDM4EPTGS1AKR1C3AKR1C2
SCHEMBL219988 0.84 SCN9A (0.37) KDM4EPTGS1ALDH1A1
SCHEMBL1396028 0.83 KDM4E (0.40) KDM4EPTGS1AKR1C3AKR1C2ALDH1A1
SCHEMBL27816060 0.83 KDM4E (0.40) KDM4EPTGS1AKR1C3AKR1C2ALDH1A1
SCHEMBL5149460 0.82 PTGS1 (0.44) KDM4EPTGS1ALDH1A1
SCHEMBL5151986 0.81 PTGS2 (0.39) KDM4EPTGS1AKR1C3AKR1C2ALDH1A1
SCHEMBL218494 0.78 LTB4R (0.39) KDM4EPTGS1AKR1C3AKR1C2ALDH1A1

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 8 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
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 BCHE 3103/4885ACHE 527/4885PPARG 2102/4885
US-20110098253-A1 Nitrosated Nonsteroidal Antiinflammatory Compounds, Compositions and Methods of Use NOS2, NOS1, NOS3 BCHE 2245/4885ACHE 367/4885PPARG 958/4885
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 BCHE 3103/4885ACHE 527/4885PPARG 2102/4885
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 BCHE 3103/4885ACHE 527/4885PPARG 2102/4885

“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.