SCHEMBL500238

SCHEMBL500238

NC(=Nc1ccc2c(c1)SCCN2C1CCNC1)c1cccs1

nearest known ligand 0.76

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
NOS1 P29475 20/20 0.76
NOS3 P29474 15/20 0.76
NOS2 P35228 14/20 0.76
CHRM2 P08172 1/20 0.65
ADRA2A P08913 1/20 0.65
CYP2D6 P10635 1/20 0.65
CHRM1 P11229 1/20 0.65
ADRA2B P18089 1/20 0.65
ADRA2C P18825 1/20 0.65
CHRM3 P20309 1/20 0.65
ADRA1D P25100 1/20 0.65
HTR1B P28222 1/20 0.65
ADRA1A P35348 1/20 0.65
ADRA1B P35368 1/20 0.65
KCNH2 Q12809 1/20 0.65
CYP2C19 P33261 1/20 0.61

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
Hydrochloric Acid SCHEMBL499401 0.99 NOS1 (0.75) NOS1NOS3NOS2CHRM2ADRA2A
SCHEMBL499978 0.87 NOS1 (1.00) NOS1NOS3NOS2CHRM2ADRA2A
Hydrochloric Acid SCHEMBL499410 0.86 NOS1 (0.98) NOS1NOS3NOS2CHRM2ADRA2A
SCHEMBL2675635 0.85 NOS1 (1.00) NOS1NOS3NOS2CHRM2ADRA2A
Hydrochloric Acid SCHEMBL2675478 0.82 NOS1 (1.00) NOS1NOS3NOS2CHRM2ADRA2A
SCHEMBL2676350 0.82 NOS1 (0.98) NOS1NOS3NOS2CHRM2ADRA2A
SCHEMBL500006 0.79 NOS1 (0.74) NOS1NOS3NOS2CHRM2ADRA2A
SCHEMBL500237 0.78 NOS1 (0.49) NOS1NOS3NOS2CHRM2ADRA2A
Hydrochloric Acid SCHEMBL499831 0.78 NOS1 (0.73) NOS1NOS3NOS2CHRM2ADRA2A
Hydrochloric Acid SCHEMBL2675854 0.78 NOS1 (1.00) NOS1NOS3NOS2CHRM2ADRA2A

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 NOS1 2/4885NOS3 3/4885NOS2 1/4885
US-20120122855-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS1 2/4885NOS3 3/4885NOS2 1/4885
US-20140163016-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS1 2/4885NOS3 3/4885NOS2 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.