SCHEMBL16604228

SCHEMBL16604228

COC(C)C(N)C(=O)OCCO[N+](=O)[O-]

nearest known ligand 0.40

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 6/20 0.40
PTGS1 P23219 2/20 0.40
CA12 O43570 1/20 0.31
CA1 P00915 1/20 0.31
CA2 P00918 1/20 0.31
CA4 P22748 1/20 0.31
CA9 Q16790 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
SCHEMBL257131 0.85 PTGS2 (0.43) PTGS2PTGS1CA12CA1CA2
SCHEMBL166762 0.85 PTGS2 (0.43) PTGS2PTGS1CA12CA1CA2
SCHEMBL257159 0.85 PTGS2 (0.43) PTGS2PTGS1CA12CA1CA2
SCHEMBL882938 0.83 PTGS2 (0.42) PTGS2PTGS1CA12CA1CA2
SCHEMBL12669730 0.83 PTGS2 (0.42) PTGS2PTGS1CA12CA1CA2
Cadaverine Tartrate SCHEMBL1666549 0.77 PTGS2 (0.41) PTGS2PTGS1
SCHEMBL12367200 0.75 PTGS2 (0.41) PTGS2PTGS1CA12CA1CA2
SCHEMBL256549 0.75 CA12 (0.43) PTGS2PTGS1CA12CA1CA2
SCHEMBL165364 0.75 CA12 (0.43) PTGS2PTGS1CA12CA1CA2
SCHEMBL13396347 0.74 CA12 (0.43) PTGS2PTGS1CA12CA1CA2

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150093338-A1 NITRIC OXIDE RELEASING AMINO ACID ESTER FOR TREATMENT OF PULMONARY HYPERTENSION AND OTHER RESPIRATORY CONDITIONS FARBER MICHAEL (US) 2015-04-02 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 (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-20150093338-A1 NITRIC OXIDE RELEASING AMINO ACID ESTER FOR TREATMENT OF PULMONARY HYPERTENSION AND OTHER RESPIRATORY CONDITIONS NOS2, NOS1, NOS3 PTGS2 145/4885PTGS1 84/4885CA12 2305/4885

“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.