Compound Detail
CHEMBL4457939
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Basic Information
| ChEMBL ID | CHEMBL4457939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBZWGZQRBJXKRK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
395.4
MW (Da)
5.40
ALogP
3
HBA
1
HBD
45.1
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 9.04 | 9.04 | 0.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 300900.0 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 0.07667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 0.92 | nM | 9.04 | Inhibition of rat synaptosomes 5HT transporter assessed as reduction in [3H]sero... | 31627993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31627993 | 10.1016/j.bmcl.2019.126703 | ADMET | 2 |
| 31627993 | 10.1016/j.bmcl.2019.126703 | 5-hydroxytryptamine receptor 1A | 1 |
| 31627993 | 10.1016/j.bmcl.2019.126703 | 5-hydroxytryptamine receptor 7 | 1 |
| 31627993 | 10.1016/j.bmcl.2019.126703 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine