SCHEMBL500028

SCHEMBL500028

CN(C)CCN1C(=O)COc2cc(N=C(N)c3cccs3)ccc21

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
NOS1 P29475 20/20 1.00
NOS3 P29474 18/20 1.00
NOS2 P35228 14/20 0.74
CYP2D6 P10635 1/20 0.70

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
SCHEMBL499499 0.85 NOS3 (1.00) NOS1NOS3NOS2
SCHEMBL27836266 0.84 NOS1 (0.72) NOS1NOS3NOS2CYP2D6
SCHEMBL2674978 0.83 NOS1 (0.98) NOS1NOS3NOS2CYP2D6
SCHEMBL499237 0.82 NOS1 (0.71) NOS1NOS3NOS2CYP2D6
SCHEMBL2675589 0.81 NOS1 (0.88) NOS1NOS3NOS2CYP2D6
SCHEMBL499120 0.81 NOS3 (1.00) NOS1NOS3NOS2CYP2D6
SCHEMBL500027 0.78 NOS1 (0.64) NOS1NOS3NOS2CYP2D6
SCHEMBL499326 0.76 NOS3 (1.00) NOS1NOS3NOS2CYP2D6
Hydrochloric Acid SCHEMBL499713 0.75 NOS3 (0.98) NOS1NOS3NOS2CYP2D6
SCHEMBL2675304 0.74 NOS1 (0.98) NOS1NOS3NOS2CYP2D6

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 5 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
US-20100009975-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2010-01-14 US 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 NOS1 2/4885NOS3 3/4885NOS2 1/4885
US-20120122855-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS1 2/4885NOS3 3/4885NOS2 1/4885
US-20140163016-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS1 2/4885NOS3 3/4885NOS2 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.