SCHEMBL499440

SCHEMBL499440

N=C(Nc1ccc2c(c1)N(C1CCN(C(=O)O)CC1)CCS2)c1cccs1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 1/20 0.47
NOS1 P29475 1/20 0.47
NOS2 P35228 1/20 0.47
PABPC1 P11940 1/20 0.39
EIF4H Q15056 1/20 0.39
ALDH1A1 P00352 7/20 0.38
NPSR1 Q6W5P4 1/20 0.38
ABL1 P00519 1/20 0.38
RIN1 Q13671 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
MAPT P10636 6/20 0.37
ESR1 P03372 1/20 0.37
ESR2 Q92731 1/20 0.37
NPC1 O15118 3/20 0.37
RAB9A P51151 3/20 0.37
SMN1; SMN2 Q16637 2/20 0.37
KMT2A Q03164 2/20 0.37
GAA P10253 2/20 0.37
MEN1 O00255 1/20 0.37
NFKB1 P19838 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
SCHEMBL499605 0.87 PABPC1 (0.38) NOS3NOS1NOS2PABPC1EIF4H
SCHEMBL499365 0.87 NOS3 (0.44) NOS3NOS1NOS2ALDH1A1NPSR1
SCHEMBL499402 0.85 NOS1 (0.40) NOS3NOS1NOS2PABPC1EIF4H
SCHEMBL499977 0.85 NOS1 (0.63) NOS3NOS1NOS2ALDH1A1MAPT
Hydrochloric Acid SCHEMBL499409 0.85 NOS1 (0.62) NOS3NOS1NOS2ALDH1A1MAPT
SCHEMBL2675450 0.83 NOS1 (0.48) NOS3NOS1NOS2KMT2AMEN1
SCHEMBL2675308 0.80 NOS1 (0.49) NOS3NOS1NOS2ALDH1A1MAPT
SCHEMBL2675863 0.77 NOS1 (0.47) NOS3NOS1NOS2MAPTNPC1
SCHEMBL500082 0.77 FPR2 (0.39) NOS3NOS1NOS2ALDH1A1NPSR1
SCHEMBL10268459 0.77 ALDH1A1 (0.36) NOS3NOS1NOS2ALDH1A1NPSR1

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 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.