SCHEMBL13396356

SCHEMBL13396356

CCC(C)C(N)C(=O)OCCCCO[N+](=O)[O-]

nearest known ligand 0.41

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CA12 O43570 2/20 0.41
CA1 P00915 2/20 0.41
CA2 P00918 2/20 0.41
CA4 P22748 2/20 0.41
CA9 Q16790 2/20 0.41
PTGS2 P35354 4/20 0.39
IARS1 P41252 6/20 0.36
DPP7 Q9UHL4 1/20 0.34
PTGS1 P23219 1/20 0.34
DPP4 P27487 1/20 0.33
DPP8 Q6V1X1 1/20 0.33
DPP9 Q86TI2 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
SCHEMBL165364 0.86 CA12 (0.43) CA12CA1CA2CA4CA9
SCHEMBL256549 0.86 CA12 (0.43) CA12CA1CA2CA4CA9
SCHEMBL13396347 0.84 CA12 (0.43) CA12CA1CA2CA4CA9
SCHEMBL13396503 0.83 CA12 (0.42) CA12CA1CA2CA4CA9
SCHEMBL12367200 0.83 PTGS2 (0.41) CA12CA1CA2CA4CA9
SCHEMBL13396531 0.81 CA12 (0.40) CA12CA1CA2CA4CA9
SCHEMBL16124567 0.80 NAAA (0.46) IARS1
SCHEMBL20511639 0.80 NAAA (0.46) IARS1
SCHEMBL16594608 0.80 NAAA (0.46) IARS1
Hydrochloric Acid SCHEMBL23510783 0.79 NAAA (0.44) IARS1

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.