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Compound Detail

CHEMBL5403788

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CC(O)CC(C(=O)NCc1ccc(F)cc1)N(C)CC/C=C/c1ccccc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5403788
Phase Preclinical
Structure Type MOL
InChI Key UNFOZDODHPSRBK-MDWZMJQESA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
5.28
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33FN2O2
MW 460.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.29

Activity Summary

IC50 8 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.05 4.96 8912.5 2
GABA transporter 2
CHEMBL4228
 IC50 5.01 4.97 9772.4 2
GABA transporter 4
CHEMBL3699
 IC50 4.84 4.78 14454.4 2
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 4.61 4.61 24547.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8912.51 nM 5.05 Inhibition of mouse GAT3 transfected in HEK293 cells assessed as reduction in [3... 37837674
GABA transporter 2 IC50 = 9772.37 nM 5.01 Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3... 37837674
GABA transporter 2 IC50 = 11748.98 nM 4.93 Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3... 37837674
Unchecked IC50 = 13489.63 nM 4.87 Inhibition of mouse GAT3 transfected in HEK293 cells assessed as reduction in [3... 37837674
GABA transporter 4 IC50 = 14454.4 nM 4.84 Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3... 37837674
GABA transporter 4 IC50 = 19054.61 nM 4.72 Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3... 37837674
Sodium- and chloride-dependent GABA transporter 1 IC50 = 24547.09 nM 4.61 Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3... 37837674
Sodium- and chloride-dependent GABA transporter 1 IC50 = 24547.09 nM 4.61 Inhibition of mouse GAT1 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