SCHEMBL4594002

SCHEMBL4594002

CC(=O)C(=O)OCCCN1CCN(CCO[N+](=O)[O-])CC1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HRH2 P25021 9/20 0.40
HRH1 P35367 9/20 0.40
SLC29A1 Q99808 3/20 0.36
HRH3 Q9Y5N1 4/20 0.34
MEN1 O00255 2/20 0.34
LMNA P02545 2/20 0.34
KMT2A Q03164 2/20 0.34
SMN1; SMN2 Q16637 2/20 0.34
ABCC4 O15439 1/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2D6 P10635 1/20 0.34
CYP2C9 P11712 1/20 0.34
TSHR P16473 1/20 0.34
CHRM3 P20309 1/20 0.34
HTR2A P28223 1/20 0.34
MAPK1 P28482 1/20 0.34
SLC6A4 P31645 1/20 0.34
CYP2C19 P33261 1/20 0.34
SCN1A P35498 1/20 0.34
THPO P40225 1/20 0.34

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
SCHEMBL4594022 0.96 HRH2 (0.38) HRH2HRH1SLC29A1HRH3MEN1
SCHEMBL4593888 0.94 HRH2 (0.37) HRH2HRH1SLC29A1HRH3MEN1
SCHEMBL4594584 0.93 MMP2 (0.35) HRH2HRH1SLC29A1HRH3MEN1
SCHEMBL4593562 0.90 HRH2 (0.37) HRH2HRH1SLC29A1HRH3MEN1
SCHEMBL4594907 0.87 HRH2 (0.37) HRH2HRH1SLC29A1HRH3MEN1
SCHEMBL4594069 0.87 MMP2 (0.34) HRH2HRH1SLC29A1HRH3MEN1
SCHEMBL4593090 0.84 SLC29A1 (0.33) HRH2HRH1SLC29A1HRH3MEN1
SCHEMBL4588330 0.80 PTGS2 (0.44) TSHRPTGS2ALDH1A1
SCHEMBL4587008 0.80 BCHE (0.39) HRH2HRH1SMN1; SMN2CYP2D6CYP2C19
SCHEMBL14607630 0.77 GNAI3 (0.38) HRH2HRH1HRH3LMNAHTR2A

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 HRH2 4231/4885HRH1 4355/4885SLC29A1 710/4885

“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.