SCHEMBL499189

SCHEMBL499189

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

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 3/20 0.44
NOS1 P29475 3/20 0.44
MAPT P10636 2/20 0.39
NPC1 O15118 1/20 0.39
MAPK1 P28482 1/20 0.39
RAB9A P51151 1/20 0.39
NR1D1 P20393 1/20 0.38
ALDH1A1 P00352 7/20 0.38
GAA P10253 2/20 0.38
LMNA P02545 2/20 0.38
NOS2 P35228 1/20 0.36
WDR5 P61964 1/20 0.36
DRD2 P14416 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
KDM4E B2RXH2 1/20 0.36
GABRA1 P14867 1/20 0.35
GABRG2 P18507 1/20 0.35
GABRB3 P28472 1/20 0.35
GABRA5 P31644 1/20 0.35
GABRA3 P34903 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 0.87 NOS3 (0.38) NOS3NOS1MAPTALDH1A1GAA
SCHEMBL499163 0.86 NOS3 (0.56) NOS3NOS1MAPTNPC1MAPK1
SCHEMBL499164 0.86 NOS3 (0.56) NOS3NOS1MAPTNPC1MAPK1
SCHEMBL499396 0.85 NOS3 (0.50) NOS3NOS1MAPTALDH1A1NOS2
SCHEMBL500084 0.83 NOS3 (0.39) NOS3NOS1MAPTALDH1A1LMNA
SCHEMBL499212 0.83 ALDH1A1 (0.38) NOS3NOS1MAPTRAB9AALDH1A1
SCHEMBL499807 0.83 ALDH1A1 (0.36) NOS3NOS1MAPTRAB9AALDH1A1
SCHEMBL499853 0.81 NOS3 (0.48) NOS3NOS1MAPTALDH1A1GAA
SCHEMBL499382 0.80 NOS3 (0.42) NOS3NOS1MAPTALDH1A1GAA
SCHEMBL499383 0.80 NOS3 (0.42) NOS3NOS1MAPTALDH1A1GAA

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 13 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-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-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-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
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 2/4885MAPT 1622/4885
US-20120122855-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS3 3/4885NOS1 2/4885MAPT 1622/4885
US-20140163016-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS3 3/4885NOS1 2/4885MAPT 1622/4885

“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.