SCHEMBL500189

SCHEMBL500189

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

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
KMT2A Q03164 3/20 0.39
HPGD P15428 2/20 0.39
CYP1A2 P05177 1/20 0.39
CYP2C9 P11712 1/20 0.39
CYP2C19 P33261 1/20 0.39
GAA P10253 3/20 0.39
ALDH1A1 P00352 9/20 0.38
MAPT P10636 6/20 0.38
KDM4E B2RXH2 4/20 0.38
MEN1 O00255 2/20 0.38
HSD17B10 Q99714 3/20 0.37
TP53 P04637 2/20 0.37
HTT P42858 2/20 0.37
SMN1; SMN2 Q16637 2/20 0.37
CASP1 P29466 2/20 0.37
CASP7 P55210 2/20 0.37
GLA P06280 1/20 0.37

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
SCHEMBL500190 1.00 NOS3 (0.39) NOS3NOS1NOS2KMT2AHPGD
SCHEMBL500418 0.92 GAA (0.41) NOS3NOS1NOS2KMT2AHPGD
SCHEMBL500417 0.92 GAA (0.41) NOS3NOS1NOS2KMT2AHPGD
SCHEMBL499833 0.90 ALDH1A1 (0.38) NOS3NOS1NOS2KMT2AHPGD
SCHEMBL499834 0.90 ALDH1A1 (0.38) NOS3NOS1NOS2KMT2AHPGD
SCHEMBL499935 0.87 NOS3 (0.43) NOS3NOS1NOS2KMT2AHPGD
SCHEMBL499934 0.87 NOS3 (0.43) NOS3NOS1NOS2KMT2AHPGD
SCHEMBL500137 0.86 ALDH1A1 (0.38) NOS3NOS1NOS2KMT2AHPGD
SCHEMBL499103 0.84 NOS3 (0.49) NOS3NOS1NOS2HPGDCYP1A2
SCHEMBL499624 0.83 NOS3 (0.42) NOS3NOS1NOS2KMT2AHPGD

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 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.