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Compound Detail

CHEMBL125054

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CN1CCc2c(C#N)cc3nc(O)c(O)nc3c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL125054
Phase Preclinical
Structure Type MOL
InChI Key JFSMTFNFLHTIND-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
0.90
ALogP
6
HBA
2
HBD
93.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12N4O2
MW 256.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.67

Activity Summary

IC50 6 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 5.87 5.87 1360.0 2
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 IC50 5.85 5.85 1400.0 2
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 IC50 5.62 5.62 2400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, AMPA IC50 = 1360.0 nM 5.87 Binding affinity was determined against ionotropic glutamate receptor AMPA in ra... 7562904
Glutamate receptor ionotropic, AMPA IC50 = 1360.0 nM 5.87 Binding affinity was determined against ionotropic glutamate receptor AMPA in ra... 7562904
Glutamate receptor ionotropic, NMDA 1 IC50 = 1400.0 nM 5.85 Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic mem... 7562904
Glutamate receptor ionotropic, NMDA 1 IC50 = 1400.0 nM 5.85 Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic mem... 7562904
Glutamate receptor ionotropic, kainate IC50 = 2400.0 nM 5.62 Binding affinity for the ionotropic glutamate receptor kainate in rat brain syna... 7562904
Glutamate receptor ionotropic, kainate IC50 = 2400.0 nM 5.62 Binding affinity for the ionotropic glutamate receptor kainate in rat brain syna... 7562904

Literature References

PubMed DOI Target Context # Activities
7562904 10.1021/jm00019a003 Glutamate receptor ionotropic, AMPA 2
7562904 10.1021/jm00019a003 Glutamate receptor ionotropic, kainate 2
7562904 10.1021/jm00019a003 Glutamate receptor ionotropic, NMDA 1 2

Data from ChEMBL 36 via Core Engine