SCHEMBL217910

SCHEMBL217910

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

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA4 P22748 7/20 0.54
CA12 O43570 6/20 0.54
CA1 P00915 5/20 0.54
CA2 P00918 5/20 0.54
CA9 Q16790 5/20 0.54
OPRM1 P35372 1/20 0.47
OPRD1 P41143 1/20 0.47
TSHR P16473 2/20 0.46
LMNA P02545 1/20 0.46
MAPT P10636 1/20 0.46
CYP2C9 P11712 1/20 0.46
PTGS2 P35354 3/20 0.45
PTGS1 P23219 2/20 0.45
AKR1C3 P42330 2/20 0.45
AKR1C2 P52895 2/20 0.45
CDC42 P60953 1/20 0.45
RAC1 P63000 1/20 0.45
CYP1A2 P05177 1/20 0.45
SLC22A6 Q4U2R8 1/20 0.45
SMYD3 Q9H7B4 1/20 0.45

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
SCHEMBL217900 0.82 CA4 (0.52) CA4CA12CA1CA2CA9
SCHEMBL12123155 0.79 CA4 (0.56) CA4CA12CA1CA2CA9
SCHEMBL219986 0.79 PTGS2 (0.46) CA4CA12CA1CA2CA9
SCHEMBL219696 0.78 PTGS2 (0.62) CA4CA12CA1CA2CA9
SCHEMBL218871 0.77 CA12 (0.48) CA4CA12CA1CA2CA9
SCHEMBL220201 0.76 SMYD3 (0.49) CA4CA12CA1CA2CA9
SCHEMBL19719468 0.76 PTGS2 (0.60) TSHRLMNAMAPTCYP2C9PTGS2
SCHEMBL13730523 0.74 PTGS2 (0.57) TSHRLMNAMAPTCYP2C9PTGS2
Naproxcinod SCHEMBL29663794 0.74 PTGS2 (0.57) CA4CA12CA1CA2CA9
Naproxcinod SCHEMBL1448284 0.74 PTGS2 (0.57) CA4CA12CA1CA2CA9

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
US-7163958-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NITROMED INC. (US) 2007-01-16 US 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-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 (6 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 CA4 2028/4885CA12 3151/4885CA1 2841/4885
US-20110098253-A1 Nitrosated Nonsteroidal Antiinflammatory Compounds, Compositions and Methods of Use NOS2, NOS1, NOS3 CA4 2229/4885CA12 2570/4885CA1 2699/4885
US-20040024057-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use related applications NOS2, NOS1, NOS3 CA4 1722/4885CA12 2643/4885CA1 2617/4885
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 CA4 2028/4885CA12 3151/4885CA1 2841/4885
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 CA4 2028/4885CA12 3151/4885CA1 2841/4885
US-20050222243-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NOS2, NOS1, NOS3 CA4 2028/4885CA12 3151/4885CA1 2841/4885

“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.