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Compound Detail

CHEMBL125484

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CC(C)CCN1CCc2c(Br)cc3nc(O)c(O)nc3c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL125484
Phase Preclinical
Structure Type MOL
InChI Key NZJUQOAVHJUPHZ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

366.3
MW (Da)
3.21
ALogP
5
HBA
2
HBD
69.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20BrN3O2
MW 366.26
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.57

Activity Summary

IC50 8 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 IC50 6.17 6.17 680.0 2
Glutamate receptor ionotropic AMPA
CHEMBL2096670
 IC50 6.17 5.59 680.0 2
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 5.01 4.9333 9700.0 3
Rattus norvegicus
CHEMBL376
 IC50 4.78 4.78 16500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate IC50 = 680.0 nM 6.17 Binding affinity for the ionotropic glutamate receptor kainate in rat brain syna... 7562904
Glutamate receptor ionotropic, kainate IC50 = 680.0 nM 6.17 Binding affinity for the ionotropic glutamate receptor kainate in rat brain syna... 7562904
Glutamate receptor ionotropic AMPA IC50 = 680.0 nM 6.17 Displacement of [3H]kainate from AMPA receptor (unknown origin) 34998058
Glutamate receptor ionotropic, AMPA IC50 = 9700.0 nM 5.01 Binding affinity was determined against ionotropic glutamate receptor AMPA in ra... 7562904
Glutamate receptor ionotropic, AMPA IC50 = 9700.0 nM 5.01 Binding affinity was determined against ionotropic glutamate receptor AMPA in ra... 7562904
Glutamate receptor ionotropic AMPA IC50 = 9700.0 nM 5.01 Displacement of [3H]AMPA from AMPA receptor (unknown origin) 34998058
Glutamate receptor ionotropic, AMPA IC50 = 16500.0 nM 4.78 Inhibition of Ionotropic glutamate receptor AMPA induced depolarization in rat c... 7562904
Rattus norvegicus IC50 = 16500.0 nM 4.78 Concentration of compound that inhibits by 50% depolarizations induced by 10 uM ... 7562904

Literature References

PubMed DOI Target Context # Activities
7562904 10.1021/jm00019a003 Glutamate receptor ionotropic, AMPA 4
7562904 10.1021/jm00019a003 Glutamate receptor ionotropic, kainate 3
7562904 10.1021/jm00019a003 Rattus norvegicus 3
34998058 10.1016/j.ejmech.2021.114085 Glutamate receptor ionotropic AMPA 3
7562904 10.1021/jm00019a003 Glutamate receptor ionotropic, NMDA 1 2

Data from ChEMBL 36 via Core Engine