SCHEMBL13396391

SCHEMBL13396391

N=C(N)NCCCC(N)C(=O)OCCCO[N+](=O)[O-]

nearest known ligand 0.34

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ NOS1 P29475 3/20 0.34
▸ NOS3 P29474 1/20 0.34
▸ NOS2 P35228 1/20 0.34
▸ CA12 O43570 1/20 0.34
▸ CA1 P00915 1/20 0.34
▸ CA2 P00918 1/20 0.34
▸ CA4 P22748 1/20 0.34
▸ CA9 Q16790 1/20 0.34
▸ NPY4R P50391 5/20 0.33
▸ NPY1R P25929 3/20 0.33
▸ PTGS2 P35354 2/20 0.31
▸ NPY2R P49146 2/20 0.31
▸ NPY5R Q15761 2/20 0.31
▸ NOD1 Q9Y239 1/20 0.31
▸ DPP8 Q6V1X1 1/20 0.30
▸ DPP9 Q86TI2 1/20 0.30
▸ OTC P00480 1/20 0.30
▸ DPP7 Q9UHL4 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
SCHEMBL13396344 0.97 CA12 (0.36) NOS1NOS3NOS2CA12CA1
SCHEMBL13396394 0.96 CA12 (0.36) NOS1NOS3NOS2CA12CA1
SCHEMBL13396449 0.96 CA12 (0.36) NOS1NOS3NOS2CA12CA1
SCHEMBL13396395 0.90 NOS1 (0.33) NOS1NOS3NOS2NPY4RNPY1R
SCHEMBL13396452 0.90 NOS1 (0.33) NOS1NOS3NOS2NPY4RNPY1R
SCHEMBL8414057 0.85 NPY4R (0.38) NPY4RNPY1RNPY2RNPY5RNOD1
SCHEMBL13396374 0.85 DPP7 (0.44) NOS1NOS3NOS2NPY4RNPY1R
SCHEMBL13396383 0.84 NPY4R (0.31) NPY4RNPY1RDPP8DPP9
SCHEMBL4598754 0.84 NOS1 (0.37) NOS1NOS3NOS2CA12CA1
SCHEMBL13396379 0.84 DPP7 (0.43) NOS1NOS3NOS2NPY4RNPY1R

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 NOS1 3/4885NOS3 1/4885NOS2 2/4885
US-20100099729-A1 NITRIC OXIDE DONOR COMPOUNDS NOS3, NOS2, NOS1 NOS1 3/4885NOS3 1/4885NOS2 2/4885

“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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