SCHEMBL218853

SCHEMBL218853

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

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.50
LMNA P02545 1/20 0.50
MAPT P10636 1/20 0.50
CYP2C9 P11712 1/20 0.50
PTGS2 P35354 4/20 0.49
AKR1C3 P42330 4/20 0.49
AKR1C2 P52895 4/20 0.49
PTGS1 P23219 2/20 0.49
CDC42 P60953 1/20 0.49
RAC1 P63000 1/20 0.49
CYP1A2 P05177 1/20 0.49
SLC22A6 Q4U2R8 1/20 0.49
TDP1 Q9NUW8 1/20 0.46
L3MBTL1 Q9Y468 1/20 0.46
CA12 O43570 3/20 0.45
CA1 P00915 3/20 0.45
CA2 P00918 3/20 0.45
CA4 P22748 3/20 0.45
CA9 Q16790 3/20 0.45
ABCB11 O95342 1/20 0.41

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
Naproxcinod SCHEMBL1448284 0.84 PTGS2 (0.57) TSHRLMNAMAPTCYP2C9PTGS2
Naproxcinod SCHEMBL1170879 0.84 PTGS2 (0.57) TSHRLMNAMAPTCYP2C9PTGS2
Naproxcinod SCHEMBL29663794 0.84 PTGS2 (0.57) TSHRLMNAMAPTCYP2C9PTGS2
SCHEMBL5604761 0.84 PTGS2 (0.56) TSHRLMNAMAPTCYP2C9PTGS2
SCHEMBL13730950 0.84 PTGS2 (0.56) TSHRLMNAMAPTCYP2C9PTGS2
SCHEMBL1245933 0.84 PTGS2 (0.56) TSHRLMNAMAPTCYP2C9PTGS2
SCHEMBL220651 0.83 AKR1C3 (0.57) TSHRLMNAMAPTCYP2C9PTGS2
SCHEMBL5494443 0.82 PTGS2 (0.43) TSHRLMNAMAPTCYP2C9PTGS2
SCHEMBL5140597 0.82 PTGS2 (0.43) TSHRLMNAMAPTCYP2C9PTGS2
SCHEMBL14190061 0.82 PTGS2 (0.43) TSHRLMNAMAPTCYP2C9PTGS2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1539729-A4 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NITROMED INC (US) 2008-02-20 EP claimed
EP-1539729-A2 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE Nitromed, Inc. (US) 2005-06-15 EP claimed
US-20040024057-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use related applications NITROMED, INC. 2004-02-05 US claimed
WO-2004004648-A2 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NITROMED, INC. (US) 2004-01-15 WO 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-7754772-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX, S.A. (FR) 2010-07-13 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-20070123500-A1 Prodrugs of ERbeta-selective substances, processes for their preparation and pharmaceutical compositions comprising these compounds BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2007-05-31 US disclosed
US-7163958-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NITROMED INC. (US) 2007-01-16 US disclosed
US-20050222243-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NITROMED, INC. (US) 2005-10-06 US disclosed
EP-1539729-A2 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE Nitromed, Inc. (US) 2005-06-15 EP disclosed
US-20040024057-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use related applications NITROMED, INC. 2004-02-05 US 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 (7 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 TSHR 3425/4885LMNA 2950/4885MAPT 3779/4885
US-20110098253-A1 Nitrosated Nonsteroidal Antiinflammatory Compounds, Compositions and Methods of Use NOS2, NOS1, NOS3 TSHR 3447/4885LMNA 2256/4885MAPT 3591/4885
US-20040024057-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use related applications NOS2, NOS1, NOS3 TSHR 3371/4885LMNA 3050/4885MAPT 3942/4885
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 TSHR 3425/4885LMNA 2950/4885MAPT 3779/4885
US-20070123500-A1 Prodrugs of ERbeta-selective substances, processes for their preparation and pharmaceutical compositions comprising these compounds CYP19A1, ESR2, HSD17B11 TSHR 708/4885LMNA 3785/4885MAPT 4571/4885
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 TSHR 3425/4885LMNA 2950/4885MAPT 3779/4885
US-20050222243-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NOS2, NOS1, NOS3 TSHR 3425/4885LMNA 2950/4885MAPT 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.