SCHEMBL3310196

SCHEMBL3310196

N[C@@H](Cc1ccccc1)C(=O)OCCCCO[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 2/20 0.49
PTGS1 P23219 3/20 0.47
ALPI P09923 1/20 0.47
PKM P14618 1/20 0.47
XIAP P98170 1/20 0.47
SLC7A5 Q01650 1/20 0.47
CA12 O43570 1/20 0.46
CA1 P00915 1/20 0.46
CA2 P00918 1/20 0.46
CA4 P22748 1/20 0.46
CA9 Q16790 1/20 0.46
LTA4H P09960 1/20 0.43
SLC15A1 P46059 1/20 0.42
CPA1 P15085 3/20 0.41
LMNA P02545 1/20 0.40
MC4R P32245 1/20 0.40
TYR P14679 1/20 0.40

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
SCHEMBL3310195 1.00 PTGS2 (0.49) PTGS2PTGS1ALPIPKMXIAP
SCHEMBL28758664 0.97 PTGS1 (0.47) PTGS2PTGS1ALPIPKMXIAP
SCHEMBL1945444 0.88 SLC7A5 (0.48) PTGS2SLC7A5CA12CA1CA2
SCHEMBL1832905 0.88 SLC7A5 (0.48) PTGS2SLC7A5CA12CA1CA2
SCHEMBL6368998 0.87 ALPI (0.61) PTGS1ALPIPKMXIAPSLC7A5
SCHEMBL3307185 0.87 PTGS1 (0.46) PTGS2PTGS1CA12CA1CA2
SCHEMBL13396369 0.87 SLC7A5 (0.47) PTGS2SLC7A5CA12CA1CA2
Hydrochloric Acid SCHEMBL3303742 0.86 PTGS1 (0.45) PTGS2PTGS1CA12CA1CA2
SCHEMBL14095415 0.85 ALPI (0.59) PTGS1ALPIPKMXIAPSLC7A5
SCHEMBL15590174 0.85 ALPI (0.59) PTGS1ALPIPKMXIAPSLC7A5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2125695-B1 NITRIC OXIDE DONOR COMPOUNDS NICOX SCIENCE IRELAND (IE) 2016-10-26 EP disclosed
US-9266820-B2 Nitric oxide donor compounds NICOX SCIENCE IRELAND (IE) 2016-02-23 US disclosed
US-9266820-B2 Nitric oxide donor compounds NICOX SCIENCE IRELAND (IE) 2016-02-23 US disclosed
US-20140288142-A1 NITRIC OXIDE DONOR COMPOUNDS NICOX SA (FR) 2014-09-25 US disclosed
US-20140288142-A1 NITRIC OXIDE DONOR COMPOUNDS NICOX SA (FR) 2014-09-25 US disclosed
US-20110052674-A1 ANGIOTENSIN II RECEPTOR BLOCKER DERIVATIVES MERCK SHARP & DOHME CORP. (US) 2011-03-03 US disclosed
US-20110052674-A1 ANGIOTENSIN II RECEPTOR BLOCKER DERIVATIVES MERCK SHARP & DOHME CORP. (US) 2011-03-03 US disclosed
EP-2250164-A2 ANGIOTENSIN II RECEPTOR BLOCKER DERIVATIVES Nicox S.A. (FR) 2010-11-17 EP disclosed
US-20100099729-A1 NITRIC OXIDE DONOR COMPOUNDS NICOX S.A. (FR) 2010-04-22 US disclosed
US-20100099729-A1 NITRIC OXIDE DONOR COMPOUNDS NICOX S.A. (FR) 2010-04-22 US disclosed
EP-2125695-A2 NITRIC OXIDE DONOR COMPOUNDS Nicox S.A. (FR) 2009-12-02 EP disclosed
WO-2009106471-A2 NEW ANGIOTENSIN II RECEPTOR BLOCKER DERIVATIVES NICOX S.A. (FR) 2009-09-03 WO disclosed
WO-2008095841-A2 NITRIC OXIDE DONOR COMPOUNDS NICOX S.A. (FR) 2008-08-14 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 (3 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-20140288142-A1 NITRIC OXIDE DONOR COMPOUNDS NOS3, NOS2, NOS1 PTGS2 15/4885PTGS1 8/4885ALPI 805/4885
US-20100099729-A1 NITRIC OXIDE DONOR COMPOUNDS NOS3, NOS2, NOS1 PTGS2 12/4885PTGS1 7/4885ALPI 656/4885
US-20110052674-A1 ANGIOTENSIN II RECEPTOR BLOCKER DERIVATIVES AGTR1, AGTR2, AGT PTGS2 255/4885PTGS1 329/4885ALPI 492/4885

“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.