SCHEMBL13396500

SCHEMBL13396500

NC(CCC(=O)O)C(=O)Oc1cccc(CCCO[N+](=O)[O-])c1

nearest known ligand 0.41

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ PTGS1 P23219 1/20 0.39
▸ PTGS2 P35354 1/20 0.39
▸ LTA4H P09960 4/20 0.38
▸ ALOX5 P09917 1/20 0.38
▸ FDFT1 P37268 1/20 0.37
▸ FFAR1 O14842 1/20 0.37
▸ PPARG P37231 1/20 0.36
▸ PPARA Q07869 1/20 0.36
▸ CYP4F2 P78329 2/20 0.36
▸ CYP4A11 Q02928 2/20 0.36
▸ PTGDR2 Q9Y5Y4 2/20 0.36
▸ HDAC1 Q13547 1/20 0.35
▸ HDAC6 Q9UBN7 1/20 0.35
▸ PTGIR P43119 1/20 0.35
▸ PTGDR Q13258 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
SCHEMBL13396478 0.94 PTGS1 (0.40) PTGS1PTGS2LTA4HALOX5FDFT1
SCHEMBL13396460 0.89 ALOX5 (0.39) PTGS1PTGS2ALOX5FDFT1PPARG
SCHEMBL13396512 0.88 ACHE (0.40) PTGS1PTGS2LTA4HALOX5
SCHEMBL13396358 0.87 ALOX5 (0.42) PTGS1PTGS2ALOX5FDFT1PPARG
SCHEMBL13396473 0.87 FFAR1 (0.42) PTGS2LTA4HFFAR1CYP4F2CYP4A11
SCHEMBL13396514 0.86 ALOX5 (0.39) PTGS1PTGS2ALOX5FDFT1
SCHEMBL13396433 0.86 ALOX5 (0.39) PTGS1PTGS2ALOX5
SCHEMBL13416630 0.83 LTA4H (0.39) LTA4HFDFT1FFAR1PPARGPPARA
SCHEMBL13396490 0.83 ALOX5 (0.40) PTGS1PTGS2LTA4HALOX5FFAR1
SCHEMBL13396392 0.82 MTNR1A (0.38) ALOX5FDFT1

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 PTGS1 8/4885PTGS2 15/4885LTA4H 1170/4885
US-20100099729-A1 NITRIC OXIDE DONOR COMPOUNDS NOS3, NOS2, NOS1 PTGS1 7/4885PTGS2 12/4885LTA4H 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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