Compound Detail
CHEMBL238052
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Basic Information
| ChEMBL ID | CHEMBL238052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRLJSGHDMGISHB-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
395.6
MW (Da)
3.92
ALogP
5
HBA
0
HBD
37.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.92 | 7.2867 | 12.0 | 3 |
| Histamine H3 receptor CHEMBL264 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 12.0 | nM | 7.92 | Binding affinity at human histamine H3 | 17765543 |
| Histamine H3 receptor | Ki | = | 12.0 | nM | 7.92 | Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor exp... | 17307358 |
| Sodium-dependent serotonin transporter | Ki | = | 34.0 | nM | 7.47 | Binding affinity to rat SERT | 17307358 |
| Sodium-dependent serotonin transporter | Ki | = | 107.0 | nM | 6.97 | Binding affinity at human SERT | 17765543 |
| Sodium-dependent serotonin transporter | Ki | = | 107.0 | nM | 6.97 | Binding affinity to human SERT | 17307358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17765543 | 10.1016/j.bmcl.2007.08.017 | Sodium-dependent serotonin transporter | 2 |
| 17307358 | 10.1016/j.bmcl.2007.02.006 | Sodium-dependent serotonin transporter | 2 |
| 17307358 | 10.1016/j.bmcl.2007.02.006 | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine