SCHEMBL499620

SCHEMBL499620

CN(CCN1CCSc2cc(NC(=N)c3cccs3)ccc21)C(=O)Oc1ccccc1

nearest known ligand 0.48

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 15/20 0.48
NOS1 P29475 15/20 0.48
NOS2 P35228 8/20 0.46
ALDH1A1 P00352 3/20 0.39
MAPT P10636 3/20 0.39
LMNA P02545 1/20 0.35
TP53 P04637 1/20 0.35
CYP1A2 P05177 1/20 0.34
CYP2C9 P11712 1/20 0.34
CYP2C19 P33261 1/20 0.34
MEN1 O00255 1/20 0.34
NPC1 O15118 1/20 0.34
GAA P10253 1/20 0.34
NFKB1 P19838 1/20 0.34
RAB9A P51151 1/20 0.34
NFKB2 Q00653 1/20 0.34
KMT2A Q03164 1/20 0.34
RELA Q04206 1/20 0.34
SMN1; SMN2 Q16637 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
SCHEMBL10264214 0.92 NOS3 (0.49) NOS3NOS1NOS2ALDH1A1MAPT
SCHEMBL2674397 0.86 TP53 (0.48) NOS3NOS1NOS2MAPTLMNA
SCHEMBL4119287 0.85 NOS3 (0.46) NOS3NOS1NOS2MAPTLMNA
SCHEMBL499444 0.85 NOS3 (0.62) NOS3NOS1NOS2
SCHEMBL499209 0.84 NOS3 (0.66) NOS3NOS1NOS2LMNATP53
SCHEMBL499211 0.84 NOS3 (0.52) NOS3NOS1NOS2ALDH1A1MAPT
SCHEMBL2674849 0.84 LMNA (0.42) NOS3NOS1NOS2MAPTLMNA
Hydrochloric Acid SCHEMBL499159 0.84 NOS3 (0.61) NOS3NOS1NOS2
Hydrochloric Acid SCHEMBL499225 0.84 NOS3 (0.65) NOS3NOS1NOS2LMNATP53
SCHEMBL499654 0.83 NOS3 (0.48) NOS3NOS1NOS2ALDH1A1MAPT

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 10 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-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-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
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.