SCHEMBL3069413

SCHEMBL3069413

O=[N+]([O-])OCc1cccc(CO)c1

nearest known ligand 0.64

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TMEM97 Q5BJF2 6/20 0.46
MRGPRX4 Q96LA9 1/20 0.43
ENPP2 Q13822 1/20 0.39
SMN1; SMN2 Q16637 2/20 0.39
TSHR P16473 1/20 0.39
CA12 O43570 1/20 0.38
CA1 P00915 1/20 0.38
CA2 P00918 1/20 0.38
CA4 P22748 1/20 0.38
CA9 Q16790 1/20 0.38
MAOB P27338 2/20 0.38
NPC1 O15118 1/20 0.38
TP53 P04637 1/20 0.38
MAPT P10636 1/20 0.38
XBP1 P17861 1/20 0.38
HTT P42858 1/20 0.38
RAB9A P51151 1/20 0.38
HSD17B10 Q99714 1/20 0.38
MAOA P21397 1/20 0.38
PRSS1 P07477 1/20 0.37

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
SCHEMBL13685935 0.85 ACHE (0.39) TMEM97CA12CA1CA2CA4
SCHEMBL31464225 0.84 ALOX15 (0.48) TMEM97ENPP2TSHRMAPT
SCHEMBL1320631 0.84 ALOX15 (0.48) TMEM97ENPP2TSHRMAPT
SCHEMBL14394477 0.82 TMEM97 (0.43) TMEM97TSHRCA12CA1CA2
SCHEMBL5155604 0.81 CA12 (0.49) TMEM97TSHRCA12CA1CA2
Nitric Acid SCHEMBL3069415 0.81 ENPP2 (0.47) MRGPRX4ENPP2TSHRMAPTPRSS1
SCHEMBL14394545 0.79 ALOX5 (0.46) TMEM97MAOBMAOA
SCHEMBL17718102 0.79 IDO1 (0.55) TSHRMAOBMAPTMAOA
SCHEMBL14394476 0.78 TMEM97 (0.41) TMEM97TSHRCA12CA1CA2
SCHEMBL13546032 0.78 PTGS2 (0.43) TMEM97MAOBMAOA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7790905-B2 Pharmaceutical propylene glycol solvate compositions MCNEIL-PPC, INC. (US) 2010-09-07 US disclosed
US-20080287407-A1 Nitric Oxide Releasing Pyruvate Compounds, Compositions and Methods of Use NITROMED, INC. (US) 2008-11-20 US disclosed
US-20080287407-A1 Nitric Oxide Releasing Pyruvate Compounds, Compositions and Methods of Use NITROMED, INC. (US) 2008-11-20 US disclosed
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 TMEM97 3841/4885MRGPRX4 2137/4885ENPP2 1523/4885

“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.