SCHEMBL499835

SCHEMBL499835

CN(CCN1CCSc2ccc([N+](=O)[O-])cc21)C(=O)OC(C)(C)C

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 1/20 0.39
NOS1 P29475 1/20 0.39
NOS2 P35228 1/20 0.39
SIGMAR1 Q99720 2/20 0.37
ALDH1A1 P00352 7/20 0.37
LMNA P02545 5/20 0.37
MAPT P10636 2/20 0.37
KDM4E B2RXH2 2/20 0.37
HSD17B10 Q99714 2/20 0.37
GAA P10253 2/20 0.37
GLA P06280 1/20 0.37
HPGD P15428 1/20 0.37
CASP1 P29466 1/20 0.37
CASP7 P55210 1/20 0.37
SMN1; SMN2 Q16637 2/20 0.35
THRB P10828 1/20 0.35
DRD2 P14416 1/20 0.35
AURKA O14965 1/20 0.35
RPS6KB1 P23443 1/20 0.35
GABRA1 P14867 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
SCHEMBL499550 0.92 NOS3 (0.38) NOS3NOS1NOS2SIGMAR1ALDH1A1
SCHEMBL500137 0.89 ALDH1A1 (0.38) NOS3NOS1NOS2ALDH1A1LMNA
SCHEMBL499272 0.88 NOS3 (0.36) NOS3NOS1NOS2ALDH1A1LMNA
SCHEMBL500084 0.87 NOS3 (0.39) NOS3NOS1NOS2SIGMAR1ALDH1A1
SCHEMBL499934 0.86 NOS3 (0.43) NOS3NOS1NOS2SIGMAR1ALDH1A1
SCHEMBL499935 0.86 NOS3 (0.43) NOS3NOS1NOS2SIGMAR1ALDH1A1
SCHEMBL499103 0.83 NOS3 (0.49) NOS3NOS1NOS2SIGMAR1ALDH1A1
SCHEMBL499646 0.83 ALDH1A1 (0.37) ALDH1A1LMNAMAPTGAASMN1; SMN2
SCHEMBL27983433 0.82 BRD4 (0.41) ALDH1A1LMNAMAPTKDM4EHSD17B10
SCHEMBL499212 0.81 ALDH1A1 (0.38) 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 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.