SCHEMBL499550

SCHEMBL499550

CN(CCN1CCSc2cc([N+](=O)[O-])ccc21)C(=O)OC(C)(C)C

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 3/20 0.38
NOS1 P29475 3/20 0.38
SIGMAR1 Q99720 2/20 0.37
NOS2 P35228 1/20 0.37
ALDH1A1 P00352 6/20 0.37
LMNA P02545 3/20 0.37
MAPT P10636 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
GAA P10253 1/20 0.37
CYP1A2 P05177 1/20 0.36
CYP3A4 P08684 1/20 0.36
CYP2D6 P10635 1/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
MCOLN3 Q8TDD5 1/20 0.36
GABRA1 P14867 1/20 0.36
GABRG2 P18507 1/20 0.36
GABRB3 P28472 1/20 0.36
GABRA5 P31644 1/20 0.36
GABRA3 P34903 1/20 0.36

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
SCHEMBL500084 0.94 NOS3 (0.39) NOS3NOS1SIGMAR1NOS2ALDH1A1
SCHEMBL499835 0.92 NOS3 (0.39) NOS3NOS1SIGMAR1NOS2ALDH1A1
SCHEMBL499212 0.89 ALDH1A1 (0.38) NOS3NOS1NOS2ALDH1A1LMNA
SCHEMBL499807 0.88 ALDH1A1 (0.36) NOS3NOS1NOS2ALDH1A1LMNA
SCHEMBL499189 0.87 NOS3 (0.44) NOS3NOS1NOS2ALDH1A1LMNA
SCHEMBL499383 0.86 NOS3 (0.42) NOS3NOS1SIGMAR1NOS2ALDH1A1
SCHEMBL499382 0.86 NOS3 (0.42) NOS3NOS1SIGMAR1NOS2ALDH1A1
SCHEMBL499378 0.85 ALDH1A1 (0.42) NOS3NOS1SIGMAR1NOS2ALDH1A1
SCHEMBL499397 0.84 NOS3 (0.43) NOS3NOS1NOS2ALDH1A1MAPT
SCHEMBL499853 0.82 NOS3 (0.48) NOS3NOS1NOS2ALDH1A1LMNA

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 9 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
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
US-20100009975-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2010-01-14 US 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 2/4885SIGMAR1 1211/4885
US-20120122855-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS3 3/4885NOS1 2/4885SIGMAR1 1211/4885
US-20140163016-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS3 3/4885NOS1 2/4885SIGMAR1 1211/4885

“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.