Compound Detail
CHEMBL4874054
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Basic Information
| ChEMBL ID | CHEMBL4874054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAJPGPJUFIXPGH-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
461.0
MW (Da)
5.14
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 5.79 | 5.79 | 1630.0 | 1 |
| GABA transporter 4 CHEMBL3699 | IC50 | 4.79 | 4.68 | 16218.1 | 2 |
| GABA transporter 2 CHEMBL4228 | IC50 | 4.59 | 4.59 | 25704.0 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.48 | 4.48 | 33113.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1630.0 | nM | 5.79 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 37837674 |
| GABA transporter 4 | IC50 | = | 16218.1 | nM | 4.79 | Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibit... | 34015586 |
| GABA transporter 2 | IC50 | = | 25703.96 | nM | 4.59 | Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibit... | 34015586 |
| GABA transporter 4 | IC50 | = | 26915.35 | nM | 4.57 | Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibit... | 34015586 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 33113.11 | nM | 4.48 | Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibit... | 34015586 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34015586 | 10.1016/j.ejmech.2021.113512 | Sodium- and chloride-dependent GABA transporter 1 | 2 |
| 34015586 | 10.1016/j.ejmech.2021.113512 | GABA transporter 4 | 2 |
| 34015586 | 10.1016/j.ejmech.2021.113512 | GABA transporter 2 | 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 |
| 37837674 | 10.1016/j.ejmech.2023.115832 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine