SCHEMBL4594907

SCHEMBL4594907

CC(=O)C(=O)OCN1CCN(CCCO[N+](=O)[O-])CC1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HRH2 P25021 4/20 0.37
HRH1 P35367 4/20 0.37
PTGS2 P35354 2/20 0.34
ACHE P22303 1/20 0.34
MAOB P27338 1/20 0.34
HRH3 Q9Y5N1 4/20 0.33
SLC29A1 Q99808 2/20 0.33
DRD3 P35462 1/20 0.33
KDM4E B2RXH2 3/20 0.33
ALDH1A1 P00352 3/20 0.33
PAOX Q6QHF9 1/20 0.33
MEN1 O00255 3/20 0.32
KMT2A Q03164 3/20 0.32
MAPK1 P28482 2/20 0.32
HTR2A P28223 2/20 0.32
HTR1A P08908 1/20 0.32
SMN1; SMN2 Q16637 3/20 0.32
NPC1 O15118 1/20 0.32
RAB9A P51151 1/20 0.32
LMNA P02545 2/20 0.32

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
SCHEMBL4594069 0.92 MMP2 (0.34) HRH2HRH1PTGS2HRH3SLC29A1
SCHEMBL4594022 0.92 HRH2 (0.38) HRH2HRH1PTGS2ACHEMAOB
SCHEMBL4593888 0.90 HRH2 (0.37) HRH2HRH1PTGS2ACHEMAOB
SCHEMBL4593562 0.89 HRH2 (0.37) HRH2HRH1HRH3SLC29A1DRD3
SCHEMBL4594002 0.87 HRH2 (0.40) HRH2HRH1PTGS2HRH3SLC29A1
SCHEMBL4588380 0.85
SCHEMBL4593090 0.83 SLC29A1 (0.33) HRH2HRH1HRH3SLC29A1DRD3
SCHEMBL4594584 0.82 MMP2 (0.35) HRH2HRH1PTGS2HRH3SLC29A1
SCHEMBL4588330 0.75 PTGS2 (0.44) PTGS2ALDH1A1TSHR
SCHEMBL5494501 0.75 HSD17B10 (0.37) HRH2HRH1ACHEMAOBHRH3

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 5 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

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 HRH2 4231/4885HRH1 4355/4885PTGS2 177/4885

“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.