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Compound Detail

CHEMBL5424877

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CC(O)CC(C(=O)NCc1ccccc1)N(C)CC/C=C/c1ccccc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5424877
Phase Preclinical
Structure Type MOL
InChI Key OXIPDDGLJYYMCA-WOJGMQOQSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
5.14
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34N2O2
MW 442.60
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.03

Activity Summary

IC50 9 meas. best 5.43
Ki 1 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 5.43 5.43 3710.0 1
Unchecked
CHEMBL612545
 IC50 4.87 4.735 13489.6 2
GABA transporter 2
CHEMBL4228
 IC50 4.82 4.78 15135.6 2
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 Ki 4.61 4.61 24547.1 1
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 4.43 4.39 37153.5 2
GABA transporter 4
CHEMBL3699
 IC50 4.38 4.34 41686.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 3710.0 nM 5.43 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 37837674
Unchecked IC50 = 13489.63 nM 4.87 Inhibition of mouse GAT3 transfected in HEK293 cells assessed as reduction in [3... 37837674
GABA transporter 2 IC50 = 15135.61 nM 4.82 Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3... 37837674
GABA transporter 2 IC50 = 18197.01 nM 4.74 Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3... 37837674
Sodium- and chloride-dependent GABA transporter 1 Ki = 24547.09 nM 4.61 Inhibition of NO 711 marker binding to mouse GAT1 by LC-ESI-MS/MS based competit... 37837674
Unchecked IC50 = 25118.86 nM 4.6 Inhibition of mouse GAT3 transfected in HEK293 cells assessed as reduction in [3... 37837674
Sodium- and chloride-dependent GABA transporter 1 IC50 = 37153.52 nM 4.43 Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3... 37837674
GABA transporter 4 IC50 = 41686.94 nM 4.38 Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3... 37837674
Sodium- and chloride-dependent GABA transporter 1 IC50 = 44668.36 nM 4.35 Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3... 37837674
GABA transporter 4 IC50 = 50118.72 nM 4.3 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