SCHEMBL499645

SCHEMBL499645

CN(C)CCCN1CCSc2cc(N)ccc21

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 15/20 0.60
NOS1 P29475 15/20 0.60
NOS2 P35228 7/20 0.51
ADRA2A P08913 2/20 0.37
ADRA2B P18089 2/20 0.37
ADRA2C P18825 2/20 0.37
CHRM3 P20309 2/20 0.37
SLC6A2 P23975 2/20 0.37
HTR2C P28335 2/20 0.37
SLC6A4 P31645 2/20 0.37
DRD3 P35462 2/20 0.37
HTR2B P41595 2/20 0.37
SLC22A1 O15245 1/20 0.37
KDM1A O60341 1/20 0.37
PRNP P04156 1/20 0.37
TP53 P04637 1/20 0.37
CYP1A2 P05177 1/20 0.37
ADRB2 P07550 1/20 0.37
CHRM2 P08172 1/20 0.37
CHRM4 P08173 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
SCHEMBL499342 0.92 NOS3 (0.58) NOS3NOS1NOS2ADRA2AADRA2B
SCHEMBL499637 0.87 NOS3 (0.50) NOS3NOS1NOS2KDM4EALDH1A1
SCHEMBL13700870 0.83 NOS3 (0.43) NOS3NOS1NOS2ADRA2AADRA2B
SCHEMBL499173 0.82 NOS3 (0.60) NOS3NOS1NOS2DRD3DRD2
SCHEMBL499146 0.81 NOS3 (0.50) NOS3NOS1NOS2TP53KDM4E
SCHEMBL499198 0.80 NOS3 (0.45) NOS3NOS1NOS2
SCHEMBL499358 0.80 NOS3 (0.59) NOS3NOS1NOS2KDM4EALDH1A1
SCHEMBL499371 0.79 NOS3 (0.50) NOS3NOS1NOS2ADRA2ASLC6A4
SCHEMBL499100 0.78 NOS3 (0.65) NOS3NOS1NOS2TP53KDM4E
SCHEMBL4411978 0.77 MAPT (0.52) NOS3NOS1NOS2ADRA2AADRA2B

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 16 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
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.