SCHEMBL400142

SCHEMBL400142

O=C(OCCCCO[N+](=O)[O-])Oc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 1/20 0.51
BCL9 O00512 1/20 0.48
CTNNB1 P35222 1/20 0.48
GAA P10253 1/20 0.47
MAPT P10636 3/20 0.46
CRHBP P24387 1/20 0.46
CRHR2 Q13324 1/20 0.46
MGLL Q99685 2/20 0.46
PTGS2 P35354 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
CA12 O43570 3/20 0.45
CA1 P00915 3/20 0.45
CA2 P00918 3/20 0.45
CA4 P22748 3/20 0.45
CA9 Q16790 3/20 0.45
PKM P14618 1/20 0.43
KMT2A Q03164 1/20 0.43
SMN1; SMN2 Q16637 2/20 0.41
PTPN7 P35236 1/20 0.41
PTPN12 Q05209 1/20 0.41

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
SCHEMBL3912666 0.99 HTR2A (0.50) HTR2ABCL9CTNNB1GAAMAPT
SCHEMBL22959846 0.91 HTR2A (0.56) HTR2ABCL9CTNNB1GAAMAPT
SCHEMBL10062012 0.91 HTR2A (0.56) HTR2ABCL9CTNNB1GAAMAPT
SCHEMBL763025 0.90 HTR2A (0.57) HTR2ABCL9CTNNB1GAAMAPT
SCHEMBL1037616 0.87 HTR2A (0.50) HTR2ABCL9CTNNB1GAAMAPT
SCHEMBL11998880 0.87 HTR2A (0.52) HTR2ABCL9CTNNB1GAAMAPT
SCHEMBL409598 0.86 HTR2A (0.59) HTR2ABCL9CTNNB1GAAMAPT
SCHEMBL14876975 0.86 HTR2A (0.54) HTR2ABCL9CTNNB1GAAMAPT
SCHEMBL1958366 0.86 MGLL (0.60) HTR2ABCL9CTNNB1GAAMAPT
SCHEMBL21097370 0.86 HTR2A (0.51) HTR2ABCL9CTNNB1GAAMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2274279-B1 NITRIC OXIDE DONATING PROSTAMIDES NICOX SA (FR) 2013-07-31 EP disclosed
US-8101658-B2 Nitric oxide donating prostamides NICOX S.A. (FR) 2012-01-24 US disclosed
US-8101658-B2 Nitric oxide donating prostamides NICOX S.A. (FR) 2012-01-24 US disclosed
EP-2021324-B1 NITRATED HETEROCYCLIC COMPOUNDS AS ENDOTHELIN RECEPTOR ANTAGONIST NICOX SA (FR) 2011-12-14 EP disclosed
US-20110092590-A1 NITRIC OXIDE DONATING PROSTAMIDES NICOX S.A. (FR) 2011-04-21 US disclosed
US-20110092590-A1 NITRIC OXIDE DONATING PROSTAMIDES NICOX S.A. (FR) 2011-04-21 US disclosed
EP-2274279-A1 NITRIC OXIDE DONATING PROSTAMIDES Nicox S.A. (FR) 2011-01-19 EP disclosed
US-20090325947-A1 NITRATE ESTERS OF PIPERIDINES NOVARTIS AG (CH) 2009-12-31 US disclosed
US-20090318432-A1 Nitrate esters of aminoalcohols SPEEDEL EXPERIMENTA AG (CH) 2009-12-24 US disclosed
WO-2009136281-A1 NITRIC OXIDE DONATING PROSTAMIDES NICOX S.A. (FR) 2009-11-12 WO disclosed
US-20090263472-A1 ENDOTHELIN RECEPTOR ANTAGONIST DERIVATIVES NICOX S.A. (FR) 2009-10-22 US disclosed
EP-2061751-A1 NITRATE ESTERS OF AMINOALCOHOLS Novartis Ag (CH) 2009-05-27 EP disclosed
EP-2049514-A1 NITRATE ESTERS OF PIPERIDINES Speedel Experimenta AG (CH) 2009-04-22 EP disclosed
US-20080274171-A1 Renin Inhibitors Nitroderivatives NICOX S.A. (FR) 2008-11-06 US disclosed
EP-1934186-A2 RENIN INHIBITORS NITRODERIVATIVES NicOx S.A. (FR) 2008-06-25 EP disclosed
WO-2008031811-A1 NITRATE ESTERS OF AMINOALCOHOLS SPEEDEL EXPERIMENTA AG (CH) 2008-03-20 WO disclosed
WO-2008017685-A1 NITRATE ESTERS OF PIPERIDINES SPEEDEL EXPERIMENTA AG (CH) 2008-02-14 WO disclosed
WO-2007045551-A2 RENIN INHIBITORS NITRODERIVATIVES NICOX S.A. (FR) 2007-04-26 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 (5 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-20090263472-A1 ENDOTHELIN RECEPTOR ANTAGONIST DERIVATIVES EDNRA, EDNRB, ECE1 HTR2A 456/4885BCL9 3737/4885CTNNB1 2996/4885
US-20110092590-A1 NITRIC OXIDE DONATING PROSTAMIDES PTGIS, PTGIR, NOS2 HTR2A 1389/4885BCL9 2183/4885CTNNB1 4327/4885
US-20090318432-A1 Nitrate esters of aminoalcohols NOS2, NOS1, NOS3 HTR2A 3879/4885BCL9 4314/4885CTNNB1 4521/4885
US-20090325947-A1 NITRATE ESTERS OF PIPERIDINES NOS2, NOS1, NOS3 HTR2A 2234/4885BCL9 2967/4885CTNNB1 4877/4885
US-20080274171-A1 Renin Inhibitors Nitroderivatives REN, AGTR1, ACE HTR2A 1843/4885BCL9 4506/4885CTNNB1 466/4885

“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.