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Compound Detail

CHEMBL5394533

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CC(O)CC(C(=O)NCc1ccccc1Cl)N(C)CC/C=C/c1ccccc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5394533
Phase Preclinical
Structure Type MOL
InChI Key PONSBHSNGKVFRZ-XNTDXEJSSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

477.1
MW (Da)
5.80
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33ClN2O2
MW 477.05
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.33

Activity Summary

IC50 9 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 5.43 5.43 3670.0 1
GABA transporter 2
CHEMBL4228
 IC50 4.87 4.84 13489.6 2
Unchecked
CHEMBL612545
 IC50 4.86 4.84 13803.8 2
GABA transporter 4
CHEMBL3699
 IC50 4.82 4.62 15135.6 2
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 4.54 4.505 28840.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 3670.0 nM 5.43 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 37837674
GABA transporter 2 IC50 = 13489.63 nM 4.87 Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3... 37837674
Unchecked IC50 = 13803.84 nM 4.86 Inhibition of mouse GAT3 transfected in HEK293 cells assessed as reduction in [3... 37837674
Unchecked IC50 = 15135.61 nM 4.82 Inhibition of mouse GAT3 transfected in HEK293 cells assessed as reduction in [3... 37837674
GABA transporter 4 IC50 = 15135.61 nM 4.82 Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3... 37837674
GABA transporter 2 IC50 = 15488.17 nM 4.81 Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3... 37837674
Sodium- and chloride-dependent GABA transporter 1 IC50 = 28840.32 nM 4.54 Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3... 37837674
Sodium- and chloride-dependent GABA transporter 1 IC50 = 33884.42 nM 4.47 Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3... 37837674
GABA transporter 4 IC50 = 38018.94 nM 4.42 Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3... 37837674

Literature References

PubMed DOI Target Context # Activities
37837674 10.1016/j.ejmech.2023.115832 Sodium- and chloride-dependent GABA transporter 1 4
37837674 10.1016/j.ejmech.2023.115832 Unchecked 4
37837674 10.1016/j.ejmech.2023.115832 GABA transporter 2 2
37837674 10.1016/j.ejmech.2023.115832 GABA transporter 4 2
37837674 10.1016/j.ejmech.2023.115832 Acetylcholinesterase 2
37837674 10.1016/j.ejmech.2023.115832 Cholinesterase 2
37837674 10.1016/j.ejmech.2023.115832 Beta-secretase 1 2

Data from ChEMBL 36 via Core Engine