SCHEMBL4049018

SCHEMBL4049018

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

nearest known ligand 0.37

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.36
CA1 P00915 1/20 0.36
CA2 P00918 1/20 0.36
CA4 P22748 1/20 0.36
CA9 Q16790 1/20 0.36
PTGS2 P35354 2/20 0.34
HDAC3 O15379 1/20 0.31
HDAC1 Q13547 1/20 0.31
HDAC2 Q92769 1/20 0.31
HDAC8 Q9BY41 1/20 0.31
HDAC6 Q9UBN7 1/20 0.31

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
SCHEMBL4055087 0.85 HDAC3 (0.33) CA12CA1CA2CA4CA9
SCHEMBL4049013 0.80 CA12 (0.37) CA12CA1CA2CA4CA9
SCHEMBL17369727 0.73 ESR2 (0.37) CA12CA1CA2CA4CA9
SCHEMBL4055086 0.72 MAPT (0.35) CA12CA1CA2CA4CA9
SCHEMBL3308937 0.72 CA12 (0.32) CA12CA1CA2CA4CA9
SCHEMBL3307159 0.72 CYP1A2 (0.40) CA12CA1CA2CA9
SCHEMBL3307162 0.72 CYP1A2 (0.40) CA12CA1CA2CA9
SCHEMBL13397005 0.71 CA12 (0.39) CA12CA1CA2CA4CA9
SCHEMBL3914150 0.71 PTGS2 (0.40) CA12CA1CA2CA4CA9
SCHEMBL13396519 0.71 CA12 (0.43) 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-20090318432-A1 Nitrate esters of aminoalcohols SPEEDEL EXPERIMENTA AG (CH) 2009-12-24 US disclosed
EP-2061751-A1 NITRATE ESTERS OF AMINOALCOHOLS Novartis Ag (CH) 2009-05-27 EP disclosed
WO-2008031811-A1 NITRATE ESTERS OF AMINOALCOHOLS SPEEDEL EXPERIMENTA AG (CH) 2008-03-20 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 (1 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-20090318432-A1 Nitrate esters of aminoalcohols NOS2, NOS1, NOS3 CA12 3887/4885CA1 4310/4885CA2 2054/4885

“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.