SCHEMBL499403

SCHEMBL499403

O=C1COc2cc([N+](=O)[O-])ccc2N1CCN1CCCC1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 1/20 0.50
NOS1 P29475 1/20 0.50
NOS2 P35228 1/20 0.50
KCNH2 Q12809 1/20 0.49
ALDH1A1 P00352 3/20 0.48
GAA P10253 2/20 0.48
HRH3 Q9Y5N1 2/20 0.45
DRD4 P21917 1/20 0.45
ADRA1B P35368 1/20 0.44
KDM4E B2RXH2 1/20 0.44
MEN1 O00255 1/20 0.44
POLB P06746 1/20 0.44
MAPT P10636 1/20 0.44
PABPC1 P11940 1/20 0.44
S1PR1 P21453 1/20 0.44
HTT P42858 1/20 0.44
RAD52 P43351 1/20 0.44
RECQL P46063 1/20 0.44
RAB9A P51151 1/20 0.44
KMT2A Q03164 1/20 0.44

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
SCHEMBL10127884 0.92 KCNH2 (0.48) NOS3NOS1NOS2KCNH2ALDH1A1
SCHEMBL282824 0.91 ALDH1A1 (0.51) NOS3NOS1NOS2KCNH2ALDH1A1
SCHEMBL10127888 0.86 POLB (0.49) KCNH2ALDH1A1POLBMAPTCHRM5
SCHEMBL328304 0.84 CHRM1 (0.50) KCNH2ALDH1A1DRD4MEN1KMT2A
SCHEMBL282621 0.84 TERT (0.44) KCNH2ALDH1A1GAADRD4MEN1
SCHEMBL13071616 0.83 CHRM1 (0.47) KCNH2ALDH1A1DRD4KDM4EMAPT
SCHEMBL10127462 0.82 TERT (0.42) KCNH2POLBPTGS1TERTCHRM5
SCHEMBL17340322 0.82 CHRM1 (0.49) KCNH2ALDH1A1GAAPTGS1LMNA
SCHEMBL8130592 0.81 TERT (0.48) KCNH2ALDH1A1GAAMEN1POLB
SCHEMBL17690617 0.81 TERT (0.42) KCNH2ALDH1A1GAAPOLBTERT

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 12 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-20140163016-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2014-06-12 US disclosed
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-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-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
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 2/4885NOS2 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.