SCHEMBL13396529

SCHEMBL13396529

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

nearest known ligand 0.52

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ SPHK1 Q9NYA1 4/20 0.39
▸ CA12 O43570 5/20 0.38
▸ CA1 P00915 5/20 0.38
▸ CA2 P00918 5/20 0.38
▸ CA4 P22748 5/20 0.38
▸ CA9 Q16790 5/20 0.38
▸ PTGS2 P35354 3/20 0.37
▸ HTR2A P28223 1/20 0.37
▸ PTGS1 P23219 1/20 0.35

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
SCHEMBL13396540 0.93 HTR2A (0.39) SPHK1CA12CA1CA2CA4
SCHEMBL13396518 0.86 ALOX5 (0.41) PTGS2PTGS1
SCHEMBL13396388 0.83 CA12 (0.39) SPHK1CA12CA1CA2CA4
SCHEMBL13396479 0.81 FFAR1 (0.39) CA12CA1CA2CA4CA9
SCHEMBL16124592 0.81 SPHK1 (0.53) SPHK1PTGS2
SCHEMBL13417053 0.81 SPHK1 (0.40) SPHK1PTGS2
SCHEMBL13396446 0.80 MARS1 (0.37) CA12CA1CA2CA4CA9
SCHEMBL13396473 0.79 FFAR1 (0.42) CA12CA1CA2CA4CA9
SCHEMBL13396462 0.79 ITGB3 (0.39) CA12CA1CA2CA4CA9
SCHEMBL13396368 0.79 SLC7A5 (0.42) CA12CA1CA2CA4CA9

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 SPHK1 2029/4885CA12 4275/4885CA1 4365/4885
US-20100099729-A1 NITRIC OXIDE DONOR COMPOUNDS NOS3, NOS2, NOS1 SPHK1 1498/4885CA12 4290/4885CA1 4414/4885

“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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