SCHEMBL220332

SCHEMBL220332

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

nearest known ligand 0.37

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
PPARG P37231 1/20 0.37
PTGS2 P35354 3/20 0.37
MEN1 O00255 1/20 0.34
KMT2A Q03164 1/20 0.34
KDM4E B2RXH2 1/20 0.32
BCHE P06276 2/20 0.32
ACHE P22303 2/20 0.32
POLB P06746 1/20 0.31

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
SCHEMBL219247 0.95 PPARG (0.36) PPARGPTGS2MEN1KMT2AKDM4E
SCHEMBL221208 0.88 BCHE (0.37) PPARGKDM4EBCHEACHE
SCHEMBL218396 0.87 PPARG (0.41) PPARGMEN1KMT2AKDM4EBCHE
SCHEMBL218530 0.86 PTGS1 (0.34) KDM4EBCHEACHE
SCHEMBL220111 0.85 PPARG (0.40) PPARGMEN1KMT2AKDM4E
SCHEMBL219988 0.84 SCN9A (0.37) PTGS2KDM4E
SCHEMBL5151986 0.83 PTGS2 (0.39) PTGS2KDM4EPOLB
SCHEMBL219070 0.81 KDM4E (0.40) PTGS2KDM4E
SCHEMBL5152769 0.79 PTGS2 (0.37) PTGS2KDM4EPOLB
SCHEMBL219091 0.79 HCRTR1 (0.34) PPARGMEN1KMT2AKDM4E

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 PPARG 2102/4885PTGS2 7/4885MEN1 3352/4885
US-20110098253-A1 Nitrosated Nonsteroidal Antiinflammatory Compounds, Compositions and Methods of Use NOS2, NOS1, NOS3 PPARG 958/4885PTGS2 7/4885MEN1 3743/4885
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 PPARG 2102/4885PTGS2 7/4885MEN1 3352/4885
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 PPARG 2102/4885PTGS2 7/4885MEN1 3352/4885

“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.