SCHEMBL3308937

SCHEMBL3308937

CC(C)(C)OC(=O)C(N)COC(=O)CCCO[N+](=O)[O-]

nearest known ligand 0.36

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.32
CA1 P00915 1/20 0.32
CA2 P00918 1/20 0.32
CA4 P22748 1/20 0.32
CA9 Q16790 1/20 0.32
ROCK2 O75116 2/20 0.31
ROCK1 Q13464 2/20 0.31
MAPT P10636 1/20 0.31
PTGS2 P35354 1/20 0.30
ESR2 Q92731 1/20 0.30
ALDH1A1 P00352 1/20 0.30
LMNA P02545 1/20 0.30
CYP3A4 P08684 1/20 0.30
TSHR P16473 1/20 0.30
ATM Q13315 1/20 0.30
TDP1 Q9NUW8 1/20 0.30

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
SCHEMBL4055086 0.95 MAPT (0.35) CA12CA1CA2CA4CA9
SCHEMBL4049013 0.84 CA12 (0.37) CA12CA1CA2CA4CA9
SCHEMBL16124674 0.79 MAPT (0.46) MAPTALDH1A1LMNACYP3A4TSHR
SCHEMBL13416978 0.78 MAPT (0.32) MAPTALDH1A1LMNACYP3A4TSHR
SCHEMBL13397061 0.77 P2RY10 (0.43)
SCHEMBL13397117 0.76 MAPT (0.35) CA12CA1CA2CA4CA9
SCHEMBL13397146 0.75 CA12 (0.34) CA12CA1CA2CA4CA9
SCHEMBL17369727 0.75 ESR2 (0.37) CA12CA1CA2CA4CA9
SCHEMBL13397115 0.75 CA1 (0.35) CA12CA1CA2CA9ROCK2
SCHEMBL3306254 0.75 AAK1 (0.41) CA1CA2

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 8 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-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-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
US-20100099729-A1 NITRIC OXIDE DONOR COMPOUNDS NICOX S.A. (FR) 2010-04-22 US disclosed
EP-2125695-A2 NITRIC OXIDE DONOR COMPOUNDS Nicox S.A. (FR) 2009-12-02 EP disclosed
WO-2008095841-A2 NITRIC OXIDE DONOR COMPOUNDS NICOX S.A. (FR) 2008-08-14 WO 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.