SCHEMBL2802195

SCHEMBL2802195

[CH2]C(=O)COC(=O)Cc1ccc(CO[N+](=O)[O-])cc1

nearest known ligand 0.48

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.48
CA1 P00915 1/20 0.48
CA2 P00918 1/20 0.48
CA4 P22748 1/20 0.48
CA9 Q16790 1/20 0.48
ALDH1A1 P00352 3/20 0.42
L3MBTL1 Q9Y468 2/20 0.42
MAPK1 P28482 1/20 0.42
PAM P19021 1/20 0.41
POLB P06746 1/20 0.38
LMNA P02545 1/20 0.36

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
SCHEMBL2802142 0.82 CA12 (0.65) CA12CA1CA2CA4CA9
SCHEMBL220304 0.76 CA2 (0.53) CA12CA1CA2CA4CA9
SCHEMBL13525151 0.75 TSHR (0.57) CA12CA1CA2CA4CA9
SCHEMBL13685904 0.74 CA12 (0.48) CA12CA1CA2CA4CA9
SCHEMBL22227473 0.74 CA2 (0.48) CA12CA1CA2CA4CA9
SCHEMBL13242640 0.73 SENP1 (0.46) CA12CA1CA2CA4CA9
SCHEMBL3310088 0.72 CA1 (0.56) CA12CA1CA2CA4CA9
SCHEMBL4128246 0.71 CA2 (0.50) CA12CA1CA2CA4CA9
SCHEMBL3642316 0.71 CA12 (0.58) CA12CA1CA2CA4CA9
SCHEMBL7729899 0.70 ALDH1A1 (0.58) ALDH1A1L3MBTL1MAPK1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040024057-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use related applications NITROMED, INC. 2004-02-05 US claimed
US-8222277-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX S.A. (FR) 2012-07-17 US disclosed
US-7754772-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX, S.A. (FR) 2010-07-13 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 (2 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-20040024057-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use related applications NOS2, NOS1, NOS3 CA12 2643/4885CA1 2617/4885CA2 843/4885
US-20050222243-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NOS2, NOS1, NOS3 CA12 3151/4885CA1 2841/4885CA2 1073/4885

“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.