SCHEMBL499164

SCHEMBL499164

CN(CCN1CCSc2cc([N+](=O)[O-])ccc21)CC(=O)O

nearest known ligand 0.56

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 5/20 0.56
NOS1 P29475 5/20 0.56
ALDH1A1 P00352 4/20 0.41
GAA P10253 2/20 0.41
LMNA P02545 2/20 0.41
NOS2 P35228 2/20 0.39
WDR5 P61964 1/20 0.39
SIRT2 Q8IXJ6 1/20 0.39
MAPT P10636 2/20 0.39
NPC1 O15118 1/20 0.39
MAPK1 P28482 1/20 0.39
RAB9A P51151 1/20 0.39
POLB P06746 2/20 0.37
KMT2A Q03164 1/20 0.37
SNCA P37840 2/20 0.37
SIGMAR1 Q99720 2/20 0.37
SMN1; SMN2 Q16637 2/20 0.37
HTT P42858 2/20 0.36

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
SCHEMBL499163 1.00 NOS3 (0.56) NOS3NOS1ALDH1A1GAALMNA
SCHEMBL499383 0.87 NOS3 (0.42) NOS3NOS1ALDH1A1GAALMNA
SCHEMBL499382 0.87 NOS3 (0.42) NOS3NOS1ALDH1A1GAALMNA
SCHEMBL499189 0.86 NOS3 (0.44) NOS3NOS1ALDH1A1GAALMNA
SCHEMBL499853 0.86 NOS3 (0.48) NOS3NOS1ALDH1A1GAALMNA
SCHEMBL499453 0.85 NOS3 (0.48) NOS3NOS1ALDH1A1GAALMNA
SCHEMBL500418 0.83 GAA (0.41) NOS3NOS1ALDH1A1GAALMNA
SCHEMBL499331 0.83 NOS3 (0.42) NOS3NOS1ALDH1A1GAALMNA
SCHEMBL500417 0.83 GAA (0.41) NOS3NOS1ALDH1A1GAALMNA
SCHEMBL499330 0.83 NOS3 (0.42) NOS3NOS1ALDH1A1GAALMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140163016-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2014-06-12 US disclosed
US-8618286-B2 Benzoxazines, benzothiazines, and related compounds having NOS inhibitory activity NEURAXON, INC. (CA) 2013-12-31 US disclosed
US-20120122855-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2012-05-17 US disclosed
US-8106043-B2 Benzoxazines, benzothiazines, and related compounds having NOS inhibitory activity NEURAXON, INC. (CA) 2012-01-31 US disclosed
EP-2310386-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY Neuraxon Inc. (CA) 2011-04-20 EP disclosed
US-20100009975-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2010-01-14 US disclosed
WO-2010000073-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2010-01-07 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 (3 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-20100009975-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS3 3/4885NOS1 2/4885ALDH1A1 861/4885
US-20120122855-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS3 3/4885NOS1 2/4885ALDH1A1 861/4885
US-20140163016-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS3 3/4885NOS1 2/4885ALDH1A1 861/4885

“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.