SCHEMBL220098

SCHEMBL220098

COc1ccc2cc([C@](C)(CCN(C)C(=O)c3ccc(CO[N+](=O)[O-])cc3)C(=O)O)ccc2c1

nearest known ligand 0.41

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 1/20 0.40
ESRRG P62508 1/20 0.38
BCHE P06276 3/20 0.37
ACHE P22303 3/20 0.37
ALDH1A1 P00352 1/20 0.36
CYP1A2 P05177 1/20 0.36
HPGD P15428 1/20 0.36
CYP2C19 P33261 1/20 0.36
HSD17B10 Q99714 1/20 0.36
DRD2 P14416 1/20 0.36
GAA P10253 1/20 0.36
PTGS1 P23219 1/20 0.35
AKR1C3 P42330 1/20 0.35
AKR1C2 P52895 1/20 0.35
MEN1 O00255 3/20 0.35
KMT2A Q03164 3/20 0.35
KDM4E B2RXH2 1/20 0.35
RXFP1 Q9HBX9 1/20 0.35

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
SCHEMBL218494 0.89 LTB4R (0.39) ALDH1A1HPGDHSD17B10PTGS1AKR1C3
SCHEMBL220099 0.76 AKR1C3 (0.46) TDP1BCHEACHECYP1A2PTGS1
SCHEMBL1396028 0.76 KDM4E (0.40) ALDH1A1CYP1A2HPGDCYP2C19HSD17B10
SCHEMBL27816060 0.76 KDM4E (0.40) ALDH1A1CYP1A2HPGDCYP2C19HSD17B10
SCHEMBL218530 0.76 PTGS1 (0.34) BCHEACHEALDH1A1CYP1A2HPGD
SCHEMBL220531 0.76 TMEM97 (0.46) ACHEALDH1A1MEN1KMT2AKDM4E
SCHEMBL220529 0.76 TMEM97 (0.46) ACHEALDH1A1MEN1KMT2AKDM4E
SCHEMBL221208 0.74 BCHE (0.37) BCHEACHEALDH1A1PTGS1AKR1C3
SCHEMBL220497 0.74 PPARA (0.41) ALDH1A1CYP1A2HPGDCYP2C19HSD17B10
SCHEMBL220495 0.74 PPARA (0.41) ALDH1A1CYP1A2HPGDCYP2C19HSD17B10

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-8088762-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX S.A. (FR) 2012-01-03 US claimed
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NICOX SA (FR) 2010-06-03 US claimed
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
US-20040024057-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use related applications NITROMED, INC. 2004-02-05 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 (5 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 TDP1 886/4885ESRRG 1274/4885BCHE 3103/4885
US-20110098253-A1 Nitrosated Nonsteroidal Antiinflammatory Compounds, Compositions and Methods of Use NOS2, NOS1, NOS3 TDP1 1034/4885ESRRG 607/4885BCHE 2245/4885
US-20040024057-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use related applications NOS2, NOS1, NOS3 TDP1 786/4885ESRRG 1262/4885BCHE 2658/4885
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 TDP1 886/4885ESRRG 1274/4885BCHE 3103/4885
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 TDP1 886/4885ESRRG 1274/4885BCHE 3103/4885

“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.