SCHEMBL12374849

SCHEMBL12374849

CC(C)CCOCC(CO[N+](=O)[O-])O[N+](=O)[O-]

nearest known ligand 0.50

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 4/20 0.38
PTGS1 P23219 2/20 0.38
TDP1 Q9NUW8 1/20 0.31

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
SCHEMBL12753924 1.00 PTGS2 (0.38) PTGS2PTGS1TDP1
SCHEMBL12753926 1.00 PTGS2 (0.38) PTGS2PTGS1TDP1
SCHEMBL12753882 0.85 ALDH1A1 (0.31)
SCHEMBL12753945 0.84 PTGS2 (0.40) PTGS2PTGS1
SCHEMBL12753944 0.84 PTGS2 (0.40) PTGS2PTGS1
SCHEMBL12374857 0.84 PTGS2 (0.40) PTGS2PTGS1
SCHEMBL9325278 0.82 PTGS2 (0.35) PTGS2PTGS1
SCHEMBL12374859 0.82 PTGS2 (0.38) PTGS2PTGS1
SCHEMBL23421023 0.81 PTGS1 (0.36) PTGS2PTGS1
SCHEMBL20100773 0.80 HPGD (0.38) PTGS2PTGS1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8003811-B2 Nitric oxide donor compounds NICOX S.A. (FR) 2011-08-23 US disclosed
US-20110077279-A1 ANGIOTENSIN II RECEPTOR ANTAGONISTS NICOX S.A. (FR) 2011-03-31 US disclosed
US-20100249189-A1 NITRIC OXIDE DONOR COMPOUNDS NICOX S.A. (FR) 2010-09-30 US 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 (2 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-20110077279-A1 ANGIOTENSIN II RECEPTOR ANTAGONISTS AGTR1, AGTR2, AGT PTGS2 428/4885PTGS1 656/4885TDP1 4673/4885
US-20100249189-A1 NITRIC OXIDE DONOR COMPOUNDS NOS3, NOS1, NOS2 PTGS2 105/4885PTGS1 56/4885TDP1 1673/4885

“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.