SCHEMBL499637

SCHEMBL499637

CN(CCCN1CCSc2cc(N)ccc21)C(=O)O

nearest known ligand 0.50

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 15/20 0.50
NOS1 P29475 15/20 0.50
NOS2 P35228 7/20 0.45
NOX1 Q9Y5S8 1/20 0.36
KDM4E B2RXH2 1/20 0.34
MEN1 O00255 1/20 0.34
ALDH1A1 P00352 1/20 0.34
KMT2A Q03164 1/20 0.34

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
SCHEMBL499146 0.93 NOS3 (0.50) NOS3NOS1NOS2NOX1KDM4E
SCHEMBL499645 0.87 NOS3 (0.60) NOS3NOS1NOS2NOX1KDM4E
SCHEMBL499198 0.86 NOS3 (0.45) NOS3NOS1NOS2
SCHEMBL499331 0.84 NOS3 (0.42) NOS3NOS1NOS2ALDH1A1
SCHEMBL499330 0.84 NOS3 (0.42) NOS3NOS1NOS2ALDH1A1
SCHEMBL499100 0.83 NOS3 (0.65) NOS3NOS1NOS2NOX1KDM4E
SCHEMBL499342 0.81 NOS3 (0.58) NOS3NOS1NOS2NOX1KDM4E
SCHEMBL499405 0.80 NOS3 (0.46) NOS3NOS1NOS2NOX1ALDH1A1
SCHEMBL499397 0.79 NOS3 (0.43) NOS3NOS1NOS2NOX1ALDH1A1
SCHEMBL13700870 0.78 NOS3 (0.43) NOS3NOS1NOS2NOX1MEN1

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-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 (2 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-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.