SCHEMBL500409

SCHEMBL500409

CCN(CC(=O)N1CCSc2cc([N+](=O)[O-])ccc21)C(=O)O

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.41
CYP1A2 P05177 2/20 0.39
CYP2C9 P11712 2/20 0.39
CYP2C19 P33261 2/20 0.39
HPGD P15428 1/20 0.39
KMT2A Q03164 1/20 0.39
ALDH1A1 P00352 8/20 0.39
MAPT P10636 3/20 0.39
HTT P42858 3/20 0.37
TP53 P04637 1/20 0.37
SMN1; SMN2 Q16637 3/20 0.37
SNCA P37840 2/20 0.37
LMNA P02545 2/20 0.36
MAPK1 P28482 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
SCHEMBL500410 1.00 GAA (0.41) GAACYP1A2CYP2C9CYP2C19HPGD
SCHEMBL499399 0.92 CYP1A2 (0.39) GAACYP1A2CYP2C9CYP2C19HPGD
SCHEMBL499398 0.92 CYP1A2 (0.39) GAACYP1A2CYP2C9CYP2C19HPGD
SCHEMBL500117 0.89 ALDH1A1 (0.37) CYP1A2CYP2C9CYP2C19ALDH1A1MAPT
SCHEMBL500118 0.89 ALDH1A1 (0.37) CYP1A2CYP2C9CYP2C19ALDH1A1MAPT
SCHEMBL499711 0.86 ALDH1A1 (0.38) GAACYP1A2CYP2C9CYP2C19HPGD
SCHEMBL13520135 0.85 GAA (0.42) GAACYP1A2CYP2C9CYP2C19HPGD
SCHEMBL500417 0.81 GAA (0.41) GAACYP1A2CYP2C9CYP2C19HPGD
SCHEMBL500418 0.81 GAA (0.41) GAACYP1A2CYP2C9CYP2C19HPGD
SCHEMBL499849 0.80 ALDH1A1 (0.37) ALDH1A1MAPTSMN1; SMN2LMNA

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 7 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-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-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

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 GAA 1038/4885CYP1A2 49/4885CYP2C9 294/4885
US-20120122855-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 GAA 1038/4885CYP1A2 49/4885CYP2C9 294/4885
US-20140163016-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 GAA 1038/4885CYP1A2 49/4885CYP2C9 294/4885

“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.