Compound Detail
CHEMBL400830
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Basic Information
| ChEMBL ID | CHEMBL400830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDKMCOBSBCRFOL-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
459.7
MW (Da)
6.16
ALogP
5
HBA
0
HBD
28.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.76 | 6.76 | 174.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.58 | 6.435 | 262.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 174.0 | nM | 6.76 | Binding affinity at rat SERT | 17765543 |
| Sodium-dependent serotonin transporter | Ki | = | 262.0 | nM | 6.58 | Binding affinity at human SERT | 17765543 |
| Sodium-dependent serotonin transporter | Ki | = | 511.0 | nM | 6.29 | Binding affinity at human histamine H3 | 17765543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17765543 | 10.1016/j.bmcl.2007.08.017 | Sodium-dependent serotonin transporter | 3 |
Data from ChEMBL 36 via Core Engine