SCHEMBL13396493

SCHEMBL13396493

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

nearest known ligand 0.42

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 1/20 0.36
▸ FFAR1 O14842 2/20 0.35
▸ LTA4H P09960 3/20 0.34
▸ PTGS2 P35354 2/20 0.34
▸ PTGS1 P23219 1/20 0.34
▸ CA12 O43570 4/20 0.34
▸ CA1 P00915 4/20 0.34
▸ CA2 P00918 4/20 0.34
▸ CA4 P22748 4/20 0.34
▸ CA9 Q16790 4/20 0.34
▸ MMP12 P39900 1/20 0.34
▸ MMP13 P45452 1/20 0.34
▸ HTR2A P28223 1/20 0.34
▸ S1PR1 P21453 1/20 0.33
▸ S1PR3 Q99500 1/20 0.33

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
SCHEMBL13396479 0.93 FFAR1 (0.39) KCNH2FFAR1LTA4HPTGS2CA12
SCHEMBL13396468 0.88 FFAR1 (0.39) KCNH2FFAR1LTA4HPTGS2PTGS1
SCHEMBL13396387 0.87 PTGS2 (0.37) KCNH2PTGS2PTGS1CA12CA1
SCHEMBL13396490 0.86 ALOX5 (0.40) FFAR1LTA4HPTGS2PTGS1
SCHEMBL13396366 0.83 SLC7A5 (0.43) PTGS2
SCHEMBL13396440 0.82 ITGB3 (0.40) LTA4HCA12CA1CA2CA4
SCHEMBL13396473 0.81 FFAR1 (0.42) FFAR1LTA4HPTGS2CA12CA1
SCHEMBL13396388 0.80 CA12 (0.39) KCNH2FFAR1LTA4HPTGS2CA12
SCHEMBL13396540 0.80 HTR2A (0.39) KCNH2PTGS2PTGS1CA12CA1
SCHEMBL13416420 0.80 FFAR1 (0.37) FFAR1LTA4HPTGS2CA1CA2

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 KCNH2 3118/4885FFAR1 871/4885LTA4H 1170/4885
US-20100099729-A1 NITRIC OXIDE DONOR COMPOUNDS NOS3, NOS2, NOS1 KCNH2 3192/4885FFAR1 1241/4885LTA4H 1146/4885

“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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