SCHEMBL499425

SCHEMBL499425

CN(CCN1CCOc2ccc([N+](=O)[O-])cc21)C(=O)O

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 1/20 0.42
NOS1 P29475 1/20 0.42
NOS2 P35228 1/20 0.42
SIGMAR1 Q99720 2/20 0.41
HTR1D P28221 1/20 0.38
HTR1B P28222 1/20 0.38
HTR2A P28223 1/20 0.38
CHRM2 P08172 1/20 0.38
HTR1A P08908 1/20 0.38
ADRA2A P08913 1/20 0.38
DRD1 P21728 1/20 0.38
PTGS1 P23219 1/20 0.38
SLC6A4 P31645 1/20 0.38
DRD3 P35462 1/20 0.38
ALDH1A1 P00352 4/20 0.38
LMNA P02545 3/20 0.38
GAA P10253 1/20 0.38
CHRNB4 P30926 4/20 0.38
CHRNA3 P32297 4/20 0.38
PIK3CD O00329 1/20 0.37

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
SCHEMBL499426 1.00 NOS3 (0.42) NOS3NOS1NOS2SIGMAR1HTR1D
SCHEMBL499294 0.89 NOS3 (0.48) NOS3NOS1NOS2SIGMAR1HTR1D
SCHEMBL499648 0.86 NOS3 (0.39) NOS3NOS1NOS2SIGMAR1HTR1D
SCHEMBL10265564 0.84 SIGMAR1 (0.42) NOS3NOS1NOS2SIGMAR1ALDH1A1
SCHEMBL23455368 0.83 MAPT (0.40) ALDH1A1LMNAPIK3CDPIK3CAPIK3CB
SCHEMBL499823 0.83 NOS3 (0.45) NOS3NOS1NOS2HTR1DHTR1B
SCHEMBL499016 0.81 NOS3 (0.48) NOS3NOS1NOS2CHRM2HTR1A
SCHEMBL3124641 0.80 LMNA (0.44) ALDH1A1LMNAGAAPIK3CDPIK3CA
SCHEMBL499804 0.79 GAA (0.41) NOS3NOS1NOS2ALDH1A1LMNA
SCHEMBL499805 0.79 GAA (0.41) NOS3NOS1NOS2ALDH1A1LMNA

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 5 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
US-20100009975-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2010-01-14 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 (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 2/4885NOS2 1/4885
US-20120122855-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS3 3/4885NOS1 2/4885NOS2 1/4885
US-20140163016-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS3 3/4885NOS1 2/4885NOS2 1/4885

“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.