SCHEMBL499510

SCHEMBL499510

O=C(O)N1CCC(N2CCSc3ccc([N+](=O)[O-])cc32)CC1

nearest known ligand 0.40

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 3/20 0.40
HTT P42858 2/20 0.40
DPP4 P27487 1/20 0.39
CYP1A2 P05177 1/20 0.38
CYP2D6 P10635 1/20 0.38
ALDH1A1 P00352 4/20 0.38
SMN1; SMN2 Q16637 3/20 0.38
LMNA P02545 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.37
FFAR4 Q5NUL3 1/20 0.36
CDYL2 Q8N8U2 1/20 0.36
CDYL Q9Y232 1/20 0.36
CDY1; CDY1B Q9Y6F8 1/20 0.36
NOS3 P29474 1/20 0.36
NOS1 P29475 1/20 0.36
NOS2 P35228 1/20 0.36
HPGD P15428 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
SCHEMBL499984 0.84 MAPT (0.50) HTTCYP1A2CYP2D6ALDH1A1LMNA
SCHEMBL499860 0.81 GPR174 (0.35) TDP1HTTALDH1A1LMNAL3MBTL1
SCHEMBL1868367 0.79 DPP4 (0.54) TDP1HTTDPP4CYP1A2CYP2D6
SCHEMBL499521 0.73 NOS3 (0.33) NOS3NOS1NOS2
SCHEMBL2123168 0.73 NOTUM (0.57) ALDH1A1LMNAHPGD
SCHEMBL15758499 0.72 ACHE (0.43) TDP1HTTCYP1A2CYP2D6ALDH1A1
SCHEMBL499828 0.72 NOTUM (0.46) ALDH1A1SMN1; SMN2LMNAL3MBTL1HPGD
SCHEMBL14977169 0.71 TDP1 (0.50) TDP1HTTCYP1A2ALDH1A1SMN1; SMN2
SCHEMBL499384 0.70 DRD2 (0.42) ALDH1A1SMN1; SMN2LMNAL3MBTL1
SCHEMBL1865868 0.69 KRAS (0.41) TDP1HTTCYP1A2CYP2D6ALDH1A1

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
CN-102143961-B Benzoxazines, benzothiazines, and related compounds having NOS inhibitory activity NEURAXON INC 2014-11-05 CN disclosed
US-20140163016-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2014-06-12 US disclosed
US-8106043-B2 Benzoxazines, benzothiazines, and related compounds having NOS inhibitory activity NEURAXON, INC. (CA) 2012-01-31 US disclosed
CN-102143961-A Benzoxazines, benzothiazines, and related compounds having NOS inhibitory activity NEURAXON INC 2011-08-03 CN 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 (2 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 TDP1 979/4885HTT 1985/4885DPP4 616/4885
US-20140163016-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 TDP1 979/4885HTT 1985/4885DPP4 616/4885

“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.