SCHEMBL220688

SCHEMBL220688

NC(CCO[N+](=O)[O-])O[N+](=O)OC(N)CCO[N+](=O)[O-]

nearest known ligand 0.41

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.33
CA12 O43570 3/20 0.31
CA1 P00915 3/20 0.31
CA2 P00918 3/20 0.31
CA4 P22748 3/20 0.31
CA9 Q16790 3/20 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
SCHEMBL3696123 0.88 CA12 (0.36) ALDH1A1CA12CA1CA2CA4
SCHEMBL458160 0.78 ALDH1A1 (0.36) ALDH1A1
SCHEMBL4420455 0.76 ALDH1A1 (0.31) ALDH1A1
SCHEMBL11649021 0.73 ALDH1A1 (0.39) ALDH1A1CA12CA1CA2CA4
SCHEMBL4552428 0.72 ALDH1A1 (0.34) ALDH1A1CA12CA1CA2CA4
SCHEMBL28181764 0.71
SCHEMBL4961745 0.71 ALDH1A1 (0.30) ALDH1A1
SCHEMBL10489572 0.69 ALDH1A1 (0.32) ALDH1A1CA12CA1CA2CA4
SCHEMBL456815 0.69 NOS1 (0.45) ALDH1A1
Nitric Acid SCHEMBL4420451 0.69 GABRP (0.34) ALDH1A1CA12CA1CA2CA4

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 39 patents — showing the first 20. 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-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
US-7595313-B2 Nitric oxide donating diuretic compounds, compositions and methods of use NICOX, S.A. (FR) 2009-09-29 US disclosed
WO-2005030135-A2 NITROSATED GLUTAMIC ACID COMPOUNDS, COMPOSITIONS AND METHODS OF USE NITROMED, INC. (US) 2005-04-07 WO disclosed
US-20040053985-A1 Cyclooxygenase-2 selective inhibitors, compositions and methods of use NITROMED, INC. 2004-03-18 US 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
WO-2004002409-A2 CYCLOOXYGENASE-2 SELECTIVE INHIBITORS, COMPOSITIONS AND METHODS OF USE NITROMED, INC. (US) 2004-01-08 WO disclosed
EP-0388528-B1 Carboximidamide derivatives KIRIN BREWERY (JP) 1995-09-27 EP disclosed
US-5272164-A Carboximidamide derivatives KIRIN BEER KABUSHIKI KAISHA (JP) 1993-12-21 US disclosed
US-5223508-A Hypotensive agents, vasodilators KIRIN BEER KABUSHIKI KAISHA (JP) 1993-06-29 US disclosed
US-5166347-A Hypotensive agents, cardiovascular disorders, antiischemic agents and anticoagulants KIRIN BEER KABUSHIKI KAISHA (JP) 1992-11-24 US disclosed
EP-0388528-A2 Carboximidamide derivatives KIRIN BEER KABUSHIKI KAISHA (JP) 1990-09-26 EP 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 ALDH1A1 385/4885CA12 3151/4885CA1 2841/4885
US-20040053985-A1 Cyclooxygenase-2 selective inhibitors, compositions and methods of use PTGS2, PTGIS, PTGES2 ALDH1A1 638/4885CA12 3756/4885CA1 3581/4885
US-20110098253-A1 Nitrosated Nonsteroidal Antiinflammatory Compounds, Compositions and Methods of Use NOS2, NOS1, NOS3 ALDH1A1 377/4885CA12 2570/4885CA1 2699/4885
US-20040024057-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use related applications NOS2, NOS1, NOS3 ALDH1A1 383/4885CA12 2643/4885CA1 2617/4885
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 ALDH1A1 385/4885CA12 3151/4885CA1 2841/4885
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 ALDH1A1 385/4885CA12 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.