SCHEMBL499654

SCHEMBL499654

CN(CCCN1CCSc2cc(NC(=N)c3cccs3)ccc21)C(=O)OC(C)(C)C

nearest known ligand 0.48

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 16/20 0.48
NOS1 P29475 16/20 0.48
NOS2 P35228 8/20 0.44
TRPV4 Q9HBA0 1/20 0.35
MEN1 O00255 2/20 0.35
MAPT P10636 2/20 0.35
KMT2A Q03164 2/20 0.35
NPC1 O15118 1/20 0.35
ALDH1A1 P00352 1/20 0.35
GAA P10253 1/20 0.35
NFKB1 P19838 1/20 0.35
RAB9A P51151 1/20 0.35
NFKB2 Q00653 1/20 0.35
RELA Q04206 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35

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
SCHEMBL499795 0.89 NOS3 (0.47) NOS3NOS1NOS2MEN1MAPT
SCHEMBL499211 0.89 NOS3 (0.52) NOS3NOS1NOS2TRPV4MEN1
SCHEMBL499802 0.88 NOS3 (0.46) NOS3NOS1NOS2MEN1MAPT
SCHEMBL499530 0.87 NOS3 (0.43) NOS3NOS1NOS2MEN1MAPT
SCHEMBL500128 0.86 NOS3 (0.53) NOS3NOS1NOS2MEN1MAPT
SCHEMBL499260 0.86 NOS3 (0.63) NOS3NOS1NOS2
Hydrochloric Acid SCHEMBL499379 0.85 NOS3 (0.62) NOS3NOS1NOS2
SCHEMBL499620 0.83 NOS3 (0.48) NOS3NOS1NOS2MEN1MAPT
SCHEMBL499444 0.82 NOS3 (0.62) NOS3NOS1NOS2
Hydrochloric Acid SCHEMBL499159 0.81 NOS3 (0.61) NOS3NOS1NOS2

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 6 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
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.