SCHEMBL13396398

SCHEMBL13396398

N=C(N)NCCCC(N)C(=O)Oc1ccc(CCCO[N+](=O)[O-])cc1

nearest known ligand 0.44

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ NPY4R P50391 5/20 0.37
▸ NPY1R P25929 3/20 0.37
▸ CA12 O43570 3/20 0.35
▸ CA1 P00915 3/20 0.35
▸ CA2 P00918 3/20 0.35
▸ CA9 Q16790 3/20 0.35
▸ DPP8 Q6V1X1 1/20 0.35
▸ DPP9 Q86TI2 1/20 0.35
▸ NPY2R P49146 2/20 0.35
▸ NPY5R Q15761 2/20 0.35
▸ LTA4H P09960 1/20 0.33
▸ CA4 P22748 2/20 0.33
▸ MGLL Q99685 1/20 0.33
▸ ITGB3 P05106 1/20 0.33
▸ ITGA2B P08514 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
SCHEMBL13396412 0.95 NPY4R (0.37) NPY4RNPY1RCA12CA1CA2
SCHEMBL13396392 0.89 MTNR1A (0.38) —
SCHEMBL13416875 0.84 NPY4R (0.38) NPY4RNPY1RCA12CA1CA2
SCHEMBL13396434 0.83 MTNR1A (0.36) NPY4RNPY1R
SCHEMBL13396462 0.83 ITGB3 (0.39) CA12CA1CA2CA9LTA4H
SCHEMBL13396473 0.81 FFAR1 (0.42) CA12CA1CA2CA9LTA4H
SCHEMBL13396388 0.81 CA12 (0.39) CA12CA1CA2CA9LTA4H
SCHEMBL13416870 0.81 NPY4R (0.38) NPY4RNPY1RCA12CA1CA2
SCHEMBL13396391 0.79 NOS1 (0.34) NPY4RNPY1RCA12CA1CA2
SCHEMBL13396344 0.79 CA12 (0.36) NPY4RNPY1RCA12CA1CA2

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 NPY4R 1250/4885NPY1R 680/4885CA12 4275/4885
US-20100099729-A1 NITRIC OXIDE DONOR COMPOUNDS NOS3, NOS2, NOS1 NPY4R 1635/4885NPY1R 800/4885CA12 4290/4885

“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.

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