Compound Detail
CHEMBL4854730
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Basic Information
| ChEMBL ID | CHEMBL4854730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXFGMMABBUBPCW-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
11
PK Parameters
9
Publications
0
Known Names
Molecular Properties
387.4
MW (Da)
3.96
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Synaptic vesicular amine transporter CHEMBL4828 | IC50 | 8.29 | 8.255 | 5.1 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.19 | 5.19 | 6510.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1345.58 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 31.9 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 238.4 | mL.min-1.kg-1 | Mus musculus |
| CL | 8.6 | mL.min-1.kg-1 | Homo sapiens |
| CL | 53.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1397.7 | nM | Rattus norvegicus |
| T1/2 | 2.687 | hr | Homo sapiens |
| T1/2 | 0.3833 | hr | Mus musculus |
| T1/2 | 0.9783 | hr | Macaca mulatta |
| T1/2 | 2.29 | hr | Rattus norvegicus |
| Tmax | 0.75 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Synaptic vesicular amine transporter | IC50 | = | 5.13 | nM | 8.29 | Inhibition of [3H]DTBZ binding to VMAT2 in rat brain incubated for 30 mins by li... | 34329999 |
| Synaptic vesicular amine transporter | IC50 | = | 6.04 | nM | 8.22 | Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptosome incubated for 1... | 34329999 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 6510.0 | nM | 5.19 | Inhibition of human ERG | 34329999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34329999 | 10.1016/j.ejmech.2021.113718 | ADMET | 17 |
| 34329999 | 10.1016/j.ejmech.2021.113718 | Synaptic vesicular amine transporter | 4 |
| 34329999 | 10.1016/j.ejmech.2021.113718 | Rattus norvegicus | 2 |
| 34329999 | 10.1016/j.ejmech.2021.113718 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34329999 | 10.1016/j.ejmech.2021.113718 | Cytochrome P450 3A4 | 1 |
| 34329999 | 10.1016/j.ejmech.2021.113718 | Cytochrome P450 2C9 | 1 |
| 34329999 | 10.1016/j.ejmech.2021.113718 | Cytochrome P450 2D6 | 1 |
| 34329999 | 10.1016/j.ejmech.2021.113718 | Cytochrome P450 2C19 | 1 |
| 34329999 | 10.1016/j.ejmech.2021.113718 | Cytochrome P450 2B6 | 1 |
Data from ChEMBL 36 via Core Engine