SCHEMBL499807

SCHEMBL499807

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

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.36
KDM4E B2RXH2 1/20 0.36
LMNA P02545 3/20 0.35
MAPT P10636 1/20 0.35
SMN1; SMN2 Q16637 2/20 0.35
GAA P10253 2/20 0.35
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
GABRA2 P47869 1/20 0.35
GABRA6 Q16445 1/20 0.35
NOS3 P29474 2/20 0.34
NOS1 P29475 2/20 0.34
RECQL P46063 1/20 0.34
RAB9A P51151 1/20 0.34
PAX8 Q06710 1/20 0.34
NOS2 P35228 1/20 0.34
SNCA P37840 2/20 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
SCHEMBL499272 0.93 NOS3 (0.36) ALDH1A1KDM4ELMNAMAPTSMN1; SMN2
SCHEMBL499212 0.92 ALDH1A1 (0.38) ALDH1A1LMNAMAPTSMN1; SMN2GAA
SCHEMBL499550 0.88 NOS3 (0.38) ALDH1A1LMNAMAPTSMN1; SMN2GAA
SCHEMBL499527 0.86 ALDH1A1 (0.38) ALDH1A1KDM4ELMNAMAPTSMN1; SMN2
SCHEMBL499528 0.86 ALDH1A1 (0.38) ALDH1A1KDM4ELMNAMAPTSMN1; SMN2
SCHEMBL499604 0.85 ALDH1A1 (0.35) ALDH1A1KDM4ELMNAMAPTSMN1; SMN2
SCHEMBL500137 0.84 ALDH1A1 (0.38) ALDH1A1KDM4ELMNAMAPTSMN1; SMN2
SCHEMBL500084 0.84 NOS3 (0.39) ALDH1A1LMNAMAPTSMN1; SMN2GABRA1
SCHEMBL499189 0.83 NOS3 (0.44) ALDH1A1KDM4ELMNAMAPTSMN1; SMN2
SCHEMBL499835 0.80 NOS3 (0.39) ALDH1A1KDM4ELMNAMAPTSMN1; SMN2

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
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
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 ALDH1A1 861/4885KDM4E 2340/4885LMNA 3142/4885
US-20120122855-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 ALDH1A1 861/4885KDM4E 2340/4885LMNA 3142/4885
US-20140163016-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 ALDH1A1 861/4885KDM4E 2340/4885LMNA 3142/4885

“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.