Compound Detail
CHEMBL429440
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Basic Information
| ChEMBL ID | CHEMBL429440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJZUSTRVJVXQSY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
3.89
ALogP
6
HBA
0
HBD
58.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 5.55 | 5.55 | 2840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 19.0 | nM | 7.72 | Binding affinity to human SERT | 17107798 |
| Sodium-dependent serotonin transporter | Ki | = | 21.0 | nM | 7.68 | Binding affinity to rat SERT | 17107798 |
| Histamine H3 receptor | Ki | = | 2840.0 | nM | 5.55 | Binding affinity to human histamine H3 receptor | 17107798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17107798 | 10.1016/j.bmcl.2006.10.089 | Sodium-dependent serotonin transporter | 2 |
| 17107798 | 10.1016/j.bmcl.2006.10.089 | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine