SCHEMBL4586798

SCHEMBL4586798

O=C(O)C(=O)CCc1ccc(CCO[N+](=O)[O-])cc1

nearest known ligand 0.53

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
FFAR1 O14842 6/20 0.41
TDP1 Q9NUW8 1/20 0.40
LMNA P02545 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
CA1 P00915 1/20 0.37
CA2 P00918 1/20 0.37
APP P05067 1/20 0.36
GAA P10253 1/20 0.36
RAB9A P51151 1/20 0.36
KEAP1 Q14145 1/20 0.36
ALDH1A1 P00352 1/20 0.36
MAPT P10636 1/20 0.36
TSHR P16473 1/20 0.36
PTGS1 P23219 1/20 0.36
PTGS2 P35354 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
SCHEMBL4594147 0.87 CA1 (0.46) FFAR1CA1CA2GAARAB9A
SCHEMBL8957443 0.84 TSHR (0.42) CA1CA2ALDH1A1TSHR
SCHEMBL23927597 0.81 TDP1 (0.47) TDP1CA1CA2ALDH1A1MAPT
SCHEMBL5150873 0.79 TSHR (0.44) CA1CA2TSHR
SCHEMBL1491311 0.78 CA1 (0.46) FFAR1TDP1CA1CA2RAB9A
SCHEMBL5150720 0.75 TSHR (0.36) CA1CA2TSHR
SCHEMBL5150726 0.75 ACHE (0.42) LMNARAB9AALDH1A1MAPTTSHR
SCHEMBL13738263 0.75 TAAR1 (0.42) FFAR1CA1CA2RAB9AMAPT
SCHEMBL17986281 0.73 MAOB (0.49) FFAR1TDP1L3MBTL1RAB9AALDH1A1
SCHEMBL16599398 0.73 ALOX5 (0.50) CA1CA2RAB9AALDH1A1MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080287407-A1 Nitric Oxide Releasing Pyruvate Compounds, Compositions and Methods of Use NITROMED, INC. (US) 2008-11-20 US claimed
EP-1692107-A4 NITRIC OXIDE RELEASING PYRUVATE COMPOUNDS, COMPOSITIONS AND METHODS OF USE NITROMED INC (US) 2008-10-29 EP claimed
EP-1692107-A2 NITRIC OXIDE RELEASING PYRUVATE COMPOUNDS, COMPOSITIONS AND METHODS OF USE Nitromed, Inc. (US) 2006-08-23 EP claimed
WO-2005060603-A2 NITRIC OXIDE RELEASING PYRUVATE COMPOUNDS, COMPOSITIONS AND METHODS OF USE NITROMED, INC. (US) 2005-07-07 WO claimed
US-20080287407-A1 Nitric Oxide Releasing Pyruvate Compounds, Compositions and Methods of Use NITROMED, INC. (US) 2008-11-20 US disclosed
EP-1692107-A4 NITRIC OXIDE RELEASING PYRUVATE COMPOUNDS, COMPOSITIONS AND METHODS OF USE NITROMED INC (US) 2008-10-29 EP disclosed
EP-1692107-A2 NITRIC OXIDE RELEASING PYRUVATE COMPOUNDS, COMPOSITIONS AND METHODS OF USE Nitromed, Inc. (US) 2006-08-23 EP disclosed
WO-2005060603-A2 NITRIC OXIDE RELEASING PYRUVATE COMPOUNDS, COMPOSITIONS AND METHODS OF USE NITROMED, INC. (US) 2005-07-07 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 (1 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-20080287407-A1 Nitric Oxide Releasing Pyruvate Compounds, Compositions and Methods of Use PC, PDK1, NOS3 FFAR1 267/4885TDP1 501/4885LMNA 2278/4885

“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.