SCHEMBL4594020

SCHEMBL4594020

O=C(O)C(=O)CCCCN1CCN(CCCO[N+](=O)[O-])CC1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PAOX Q6QHF9 1/20 0.38
KDM4E B2RXH2 7/20 0.37
ALDH1A1 P00352 6/20 0.37
SMN1; SMN2 Q16637 4/20 0.36
CYP2D6 P10635 1/20 0.36
CYP2C19 P33261 1/20 0.36
MAPK1 P28482 2/20 0.36
MEN1 O00255 1/20 0.36
KMT2A Q03164 1/20 0.36
RAB9A P51151 2/20 0.36
NPC1 O15118 1/20 0.36
ESR2 Q92731 1/20 0.34
MMP2 P08253 1/20 0.34
MMP9 P14780 1/20 0.34
CYP1A2 P05177 1/20 0.34
HRH2 P25021 2/20 0.34
HRH1 P35367 2/20 0.34
HTR1A P08908 1/20 0.34
HTR7 P34969 1/20 0.34
TDP1 Q9NUW8 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
SCHEMBL4593885 0.95 SMN1; SMN2 (0.39) KDM4EALDH1A1SMN1; SMN2CYP2D6CYP2C19
SCHEMBL4593996 0.94 MMP2 (0.39) PAOXKDM4EALDH1A1SMN1; SMN2CYP2D6
SCHEMBL4594912 0.92 ALDH1A1 (0.38) KDM4EALDH1A1SMN1; SMN2CYP2D6CYP2C19
SCHEMBL4594578 0.89 SMN1; SMN2 (0.39) KDM4EALDH1A1SMN1; SMN2CYP2D6CYP2C19
SCHEMBL4593556 0.88 PAOX (0.38) PAOXKDM4EALDH1A1SMN1; SMN2CYP2D6
SCHEMBL4593088 0.83 SMN1; SMN2 (0.39) PAOXKDM4EALDH1A1SMN1; SMN2CYP2D6
SCHEMBL4594077 0.83 KDM4E (0.39) KDM4EALDH1A1SMN1; SMN2MEN1KMT2A
SCHEMBL5494501 0.81 HSD17B10 (0.37) KDM4EALDH1A1SMN1; SMN2MAPK1MEN1
SCHEMBL4586997 0.77 KDM4E (0.40) PAOXKDM4ECYP2D6CYP2C19KMT2A
SCHEMBL4588394 0.76 APEX1 (0.36) KDM4EALDH1A1SMN1; SMN2MEN1KMT2A

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 PAOX 260/4885KDM4E 2405/4885ALDH1A1 567/4885

“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.