SCHEMBL499398

SCHEMBL499398

CCN(CC(=O)N1CCSc2ccc([N+](=O)[O-])cc21)C(=O)O

nearest known ligand 0.39

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
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
GAA P10253 1/20 0.39
TP53 P04637 1/20 0.37
HTT P42858 1/20 0.37
ALDH1A1 P00352 4/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
MAPT P10636 2/20 0.37
RYR2 Q92736 3/20 0.37
MAPK1 P28482 1/20 0.36
DRD2 P14416 1/20 0.35
NOTUM Q6P988 1/20 0.35
FAAH O00519 1/20 0.35
MGLL Q99685 1/20 0.35

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
SCHEMBL499399 1.00 CYP1A2 (0.39) CYP1A2CYP2C9HPGDCYP2C19KMT2A
SCHEMBL500410 0.92 GAA (0.41) CYP1A2CYP2C9HPGDCYP2C19KMT2A
SCHEMBL500409 0.92 GAA (0.41) CYP1A2CYP2C9HPGDCYP2C19KMT2A
SCHEMBL499849 0.89 ALDH1A1 (0.37) ALDH1A1SMN1; SMN2MAPTDRD2NOTUM
SCHEMBL499850 0.89 ALDH1A1 (0.37) ALDH1A1SMN1; SMN2MAPTDRD2NOTUM
SCHEMBL499667 0.87 NOTUM (0.36) KMT2AHTTALDH1A1SMN1; SMN2MAPT
SCHEMBL499668 0.87 NOTUM (0.36) KMT2AHTTALDH1A1SMN1; SMN2MAPT
SCHEMBL499607 0.86 ALDH1A1 (0.38) CYP1A2CYP2C9HPGDCYP2C19KMT2A
SCHEMBL4568001 0.82 MAPT (0.51) TP53ALDH1A1MAPTDRD2NOTUM
SCHEMBL500189 0.81 NOS3 (0.39) CYP1A2CYP2C9HPGDCYP2C19KMT2A

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 CYP1A2 49/4885CYP2C9 294/4885HPGD 51/4885
US-20120122855-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 CYP1A2 49/4885CYP2C9 294/4885HPGD 51/4885
US-20140163016-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 CYP1A2 49/4885CYP2C9 294/4885HPGD 51/4885

“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.