Compound Detail
CHEMBL5425025
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Basic Information
| ChEMBL ID | CHEMBL5425025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWOAKQPAPPKCQD-LICLKQGHSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
414.6
MW (Da)
4.37
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 6.17 | 6.17 | 683.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.77 | 4.77 | 16982.4 | 1 |
| GABA transporter 4 CHEMBL3699 | IC50 | 4.76 | 4.76 | 17378.0 | 1 |
| GABA transporter 2 CHEMBL4228 | IC50 | 4.7 | 4.7 | 19952.6 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.6 | 4.6 | 25118.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 683.0 | nM | 6.17 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 37837674 |
| Unchecked | IC50 | = | 16982.44 | nM | 4.77 | Inhibition of mouse GAT3 transfected in HEK293 cells assessed as reduction in [3... | 37837674 |
| GABA transporter 4 | IC50 | = | 17378.01 | nM | 4.76 | Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3... | 37837674 |
| GABA transporter 2 | IC50 | = | 19952.62 | nM | 4.7 | Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3... | 37837674 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 25118.86 | nM | 4.6 | 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 | 2 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | Unchecked | 2 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | GABA transporter 2 | 1 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | GABA transporter 4 | 1 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | Acetylcholinesterase | 1 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | Cholinesterase | 1 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine