Compound Detail
CHEMBL5618877
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Basic Information
| ChEMBL ID | CHEMBL5618877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNWDDBIQRUDOOS-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
17
PK Parameters
6
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
2.78
ALogP
5
HBA
2
HBD
91.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.92
EC50 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 7.47 | 7.47 | 34.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.87 | 6.87 | 135.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 16913.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2842.0 | ng.hr.mL-1 | Mus musculus |
| CL | 156.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 57.1 | mL.min-1.kg-1 | Mus musculus |
| CL | 48.3 | mL.min-1.kg-1 | Homo sapiens |
| CL | 14.6 | mL.min-1.kg-1 | Homo sapiens |
| CL | 14.62 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 4.98 | ug.mL-1 | Mus musculus |
| Cmax | 2.633 | ug.mL-1 | Mus musculus |
| F | 147.0 | % | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 2.07 | hr | Mus musculus |
| T1/2 | 2.64 | hr | Mus musculus |
| Tmax | 0.42 | hr | Mus musculus |
| Tmax | 0.08 | hr | Mus musculus |
| Vd | 3.38 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins | 38875810 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 34.0 | nM | 7.47 | Agonist activity at 5-HT1AR (unknown origin) by Ultra Lance assay | 38875810 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 78.0 | nM | 7.11 | Inhibition of NET (unknown origin) | 38875810 |
| Sodium-dependent dopamine transporter | IC50 | = | 135.0 | nM | 6.87 | Inhibition of DAT (unknown origin) | 38875810 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38875810 | 10.1016/j.ejmech.2024.116564 | ADMET | 19 |
| 38875810 | 10.1016/j.ejmech.2024.116564 | 5-hydroxytryptamine receptor 1A | 2 |
| 38875810 | 10.1016/j.ejmech.2024.116564 | Sodium-dependent serotonin transporter | 1 |
| 38875810 | 10.1016/j.ejmech.2024.116564 | Sodium-dependent noradrenaline transporter | 1 |
| 38875810 | 10.1016/j.ejmech.2024.116564 | Sodium-dependent dopamine transporter | 1 |
| 38875810 | 10.1016/j.ejmech.2024.116564 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine