SCHEMBL500418

SCHEMBL500418

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

nearest known ligand 0.41

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
GAA P10253 3/20 0.41
NOS3 P29474 4/20 0.40
NOS1 P29475 4/20 0.40
NOS2 P35228 2/20 0.40
CYP1A2 P05177 1/20 0.39
CYP2C9 P11712 1/20 0.39
HPGD P15428 1/20 0.39
CYP2C19 P33261 1/20 0.39
KMT2A Q03164 1/20 0.39
ALDH1A1 P00352 6/20 0.39
LMNA P02545 2/20 0.39
HTT P42858 4/20 0.38
MAPT P10636 3/20 0.38
WDR5 P61964 1/20 0.37
TP53 P04637 1/20 0.37
SMN1; SMN2 Q16637 3/20 0.37
SNCA P37840 2/20 0.37
AR P10275 1/20 0.37
POLB P06746 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
SCHEMBL500417 1.00 GAA (0.41) GAANOS3NOS1NOS2CYP1A2
SCHEMBL500189 0.92 NOS3 (0.39) GAANOS3NOS1NOS2CYP1A2
SCHEMBL500190 0.92 NOS3 (0.39) GAANOS3NOS1NOS2CYP1A2
SCHEMBL499528 0.90 ALDH1A1 (0.38) GAANOS3NOS1NOS2KMT2A
SCHEMBL499527 0.90 ALDH1A1 (0.38) GAANOS3NOS1NOS2KMT2A
SCHEMBL499383 0.87 NOS3 (0.42) GAANOS3NOS1NOS2ALDH1A1
SCHEMBL499382 0.87 NOS3 (0.42) GAANOS3NOS1NOS2ALDH1A1
SCHEMBL499212 0.86 ALDH1A1 (0.38) GAANOS3NOS1NOS2CYP1A2
SCHEMBL499350 0.86 NOS3 (0.50) GAANOS3NOS1NOS2CYP1A2
SCHEMBL13520134 0.85 GAA (0.42) GAANOS3NOS1NOS2CYP1A2

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 1038/4885NOS3 3/4885NOS1 2/4885
US-20120122855-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 GAA 1038/4885NOS3 3/4885NOS1 2/4885
US-20140163016-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 GAA 1038/4885NOS3 3/4885NOS1 2/4885

“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.