SCHEMBL499864

SCHEMBL499864

O=[N+]([O-])c1ccc2c(c1)N(CCN1CCCC1)CCS2

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 3/20 0.47
NOS1 P29475 3/20 0.47
NOS2 P35228 1/20 0.47
HRH3 Q9Y5N1 2/20 0.47
LTA4H P09960 2/20 0.41
PTGS2 P35354 2/20 0.41
KDM4E B2RXH2 1/20 0.41
GFER P55789 1/20 0.41
PTGS1 P23219 1/20 0.41
ALDH1A1 P00352 4/20 0.41
LMNA P02545 2/20 0.41
MEN1 O00255 1/20 0.41
CYP2D6 P10635 1/20 0.41
KMT2A Q03164 1/20 0.41
HTR7 P34969 1/20 0.41
GAA P10253 2/20 0.40
SIGMAR1 Q99720 2/20 0.40
PKM P14618 1/20 0.40
KCNJ1 P48048 1/20 0.40
KCNH2 Q12809 1/20 0.40

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
SCHEMBL499851 0.90 NOS3 (0.47) NOS3NOS1NOS2HRH3LTA4H
SCHEMBL499297 0.89 NOS3 (0.48) NOS3NOS1NOS2HRH3LTA4H
SCHEMBL499313 0.83 NOS3 (0.49) NOS3NOS1NOS2HRH3LTA4H
SCHEMBL4567999 0.82 LMNA (0.40) NOS3NOS1NOS2KDM4EALDH1A1
SCHEMBL499103 0.82 NOS3 (0.49) NOS3NOS1NOS2KDM4EPTGS1
SCHEMBL4567992 0.81 CNR1 (0.40) NOS3NOS1NOS2KDM4EALDH1A1
SCHEMBL4567997 0.81 ALDH1A1 (0.37) NOS3NOS1NOS2HRH3KDM4E
SCHEMBL2720820 0.80 ALDH1A1 (0.38) KDM4EALDH1A1LMNAMEN1KMT2A
SCHEMBL499366 0.77 DRD2 (0.49) ALDH1A1LMNAMEN1CYP2D6KMT2A
SCHEMBL499934 0.77 NOS3 (0.43) NOS3NOS1NOS2KDM4EALDH1A1

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 15 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-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
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
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.