SCHEMBL13397111

SCHEMBL13397111

NC(CCC(=O)OCCCCCCO[N+](=O)[O-])C(=O)OCCCCCCO[N+](=O)[O-]

nearest known ligand 0.40

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CA12 O43570 4/20 0.40
CA1 P00915 4/20 0.40
CA2 P00918 4/20 0.40
CA4 P22748 4/20 0.40
CA9 Q16790 4/20 0.40
NOD1 Q9Y239 2/20 0.38
PTGS2 P35354 2/20 0.35
HTR2C P28335 1/20 0.35
PTGS1 P23219 1/20 0.35
MTOR P42345 2/20 0.33
ROCK2 O75116 1/20 0.32
ROCK1 Q13464 1/20 0.32
PRSS1 P07477 1/20 0.32
PRSS2 P07478 1/20 0.32
PRSS3 P35030 1/20 0.32
P2RY10 O00398 1/20 0.32

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
SCHEMBL6516893 0.98 CA12 (0.41) CA12CA1CA2CA4CA9
SCHEMBL3398544 0.98 CA12 (0.41) CA12CA1CA2CA4CA9
SCHEMBL13397113 0.95 CA12 (0.38) CA12CA1CA2CA4CA9
SCHEMBL16124746 0.93 NOD1 (0.47) NOD1HTR2CPRSS1PRSS2PRSS3
SCHEMBL13396953 0.90 NOD1 (0.44) CA12CA1CA2CA4CA9
SCHEMBL16124743 0.89 NOD1 (0.40) CA12CA1CA2CA4CA9
SCHEMBL13396542 0.88 NOD1 (0.41) CA12CA1CA2CA4CA9
SCHEMBL13396954 0.88 NOD1 (0.43) CA12CA1CA2CA4CA9
SCHEMBL16124681 0.87 PTGS2 (0.42) CA12CA1CA2CA4CA9
SCHEMBL3398534 0.87 GRM8 (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 CA12 4275/4885CA1 4365/4885CA2 2916/4885
US-20100099729-A1 NITRIC OXIDE DONOR COMPOUNDS NOS3, NOS2, NOS1 CA12 4290/4885CA1 4414/4885CA2 2652/4885

“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.