SCHEMBL2804012

SCHEMBL2804012

[CH2][C@H](COCc1ccccc1)O[N+](=O)[O-]

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CA1 P00915 5/20 0.46
CA2 P00918 3/20 0.46
CA7 P43166 3/20 0.46
CA9 Q16790 3/20 0.46
TSHR P16473 1/20 0.44
TACR1 P25103 2/20 0.41
GSR P00390 1/20 0.41
SLC1A1 P43005 1/20 0.40
MAPK1 P28482 1/20 0.38
CA4 P22748 1/20 0.36
FOLH1 Q04609 1/20 0.36
CYP3A4 P08684 1/20 0.36
ALOX15 P16050 1/20 0.36
PPARA Q07869 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
SCHEMBL8957495 0.83 TSHR (0.47) CA1CA2CA7CA9TSHR
SCHEMBL7800132 0.75 CA1 (0.55) CA1CA2CA7CA9TSHR
SCHEMBL29054295 0.75 CA1 (0.55) CA1CA2CA7CA9TSHR
SCHEMBL28873494 0.74 CA1 (0.53) CA1CA2CA7CA9TSHR
SCHEMBL7527135 0.74 CA1 (0.53) CA1CA2CA7CA9TSHR
Nitric Acid SCHEMBL9873739 0.73 CA1 (0.65) CA1CA2CA7CA9TSHR
SCHEMBL27550684 0.70 TSHR (0.52) CA1CA2CA9TSHR
SCHEMBL6059745 0.70 TSHR (0.56) CA1CA2CA9TSHR
SCHEMBL1925879 0.70 CA1 (0.56) CA1CA2CA7CA9TSHR
SCHEMBL1530998 0.70 CA1 (0.61) CA1CA2CA7CA9TSHR

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 12 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-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 CA1 2617/4885CA2 843/4885CA7 1669/4885
US-20050222243-A1 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NOS2, NOS1, NOS3 CA1 2841/4885CA2 1073/4885CA7 2026/4885

“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.