SCHEMBL13396540

SCHEMBL13396540

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

nearest known ligand 0.42

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ HTR2A P28223 1/20 0.39
▸ PTGS2 P35354 6/20 0.38
▸ PTGS1 P23219 2/20 0.37
▸ SPHK1 Q9NYA1 4/20 0.35
▸ CA12 O43570 3/20 0.34
▸ CA1 P00915 3/20 0.34
▸ CA2 P00918 3/20 0.34
▸ CA4 P22748 3/20 0.34
▸ CA9 Q16790 3/20 0.34
▸ KCNH2 Q12809 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
SCHEMBL13396529 0.93 SPHK1 (0.39) HTR2APTGS2PTGS1SPHK1CA12
SCHEMBL13396481 0.86 ALOX5 (0.42) PTGS2PTGS1
SCHEMBL13396387 0.82 PTGS2 (0.37) HTR2APTGS2PTGS1CA12CA1
SCHEMBL13396493 0.80 KCNH2 (0.36) HTR2APTGS2PTGS1CA12CA1
SCHEMBL16124573 0.80 THRB (0.53) PTGS2SPHK1
SCHEMBL13416272 0.80 PTGS2 (0.40) PTGS2SPHK1
SCHEMBL13396518 0.79 ALOX5 (0.41) PTGS2PTGS1
SCHEMBL13396468 0.78 FFAR1 (0.39) PTGS2PTGS1KCNH2
SCHEMBL13396366 0.78 SLC7A5 (0.43) PTGS2
SCHEMBL16124592 0.78 SPHK1 (0.53) PTGS2SPHK1

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-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-20100099729-A1 NITRIC OXIDE DONOR COMPOUNDS NICOX S.A. (FR) 2010-04-22 — — 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-20140288142-A1 NITRIC OXIDE DONOR COMPOUNDS NOS3, NOS2, NOS1 HTR2A 664/4885PTGS2 15/4885PTGS1 8/4885
US-20100099729-A1 NITRIC OXIDE DONOR COMPOUNDS NOS3, NOS2, NOS1 HTR2A 788/4885PTGS2 12/4885PTGS1 7/4885

“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.

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