Compound Detail
CHEMBL5414446
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Basic Information
| ChEMBL ID | CHEMBL5414446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKZNWMQOXRMFOA-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
567.2
MW (Da)
5.10
ALogP
6
HBA
2
HBD
73.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 5.55 | 5.55 | 2790.0 | 1 |
| GABA transporter 4 CHEMBL3699 | IC50 | 4.99 | 4.99 | 10232.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.99 | 4.99 | 10232.9 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.85 | 4.85 | 14125.4 | 1 |
| GABA transporter 2 CHEMBL4228 | IC50 | 4.69 | 4.69 | 20417.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 2790.0 | nM | 5.55 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 37837674 |
| Unchecked | IC50 | = | 10232.93 | nM | 4.99 | Inhibition of mouse GAT3 transfected in HEK293 cells assessed as reduction in [3... | 37837674 |
| GABA transporter 4 | IC50 | = | 10232.93 | nM | 4.99 | Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3... | 37837674 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 14125.38 | nM | 4.85 | Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3... | 37837674 |
| GABA transporter 2 | IC50 | = | 20417.38 | nM | 4.69 | Inhibition of mouse GAT2 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