Compound Detail
CHEMBL4874168
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4874168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMIKCMWFQLESAU-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
2
Publications
0
Known Names
Molecular Properties
333.5
MW (Da)
3.42
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Synaptic vesicular amine transporter CHEMBL4828 | IC50 | 8.24 | 8.065 | 5.7 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 131.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 282.7 | mL.min-1.kg-1 | Mus musculus |
| CL | 14.4 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 1.443 | hr | Homo sapiens |
| T1/2 | 0.3233 | hr | Mus musculus |
| T1/2 | 0.2383 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Synaptic vesicular amine transporter | IC50 | = | 5.72 | nM | 8.24 | Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptosome incubated for 1... | 34329999 |
| Synaptic vesicular amine transporter | IC50 | = | 12.91 | nM | 7.89 | Inhibition of [3H]DTBZ binding to VMAT2 in rat brain incubated for 30 mins by li... | 34329999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34329999 | 10.1016/j.ejmech.2021.113718 | ADMET | 9 |
| 34329999 | 10.1016/j.ejmech.2021.113718 | Synaptic vesicular amine transporter | 4 |
Data from ChEMBL 36 via Core Engine