Compound Detail
CHEMBL397575
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Basic Information
| ChEMBL ID | CHEMBL397575 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAICHSCZMSGKPN-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
384.9
MW (Da)
3.93
ALogP
4
HBA
1
HBD
33.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.52
Kd 1 meas. best 8.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Kd | 8.58 | 8.58 | 2.6 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.14 | 8.14 | 7.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Kd | = | 2.63 | nM | 8.58 | Antagonist activity at human histamine H3 receptor | 17616397 |
| Sodium-dependent serotonin transporter | Ki | = | 3.0 | nM | 8.52 | Binding affinity to rat SERT | 17616397 |
| Histamine H3 receptor | Ki | = | 3.0 | nM | 8.52 | Binding affinity to human histamine H3 receptor | 17616397 |
| Sodium-dependent serotonin transporter | Ki | = | 7.3 | nM | 8.14 | Binding affinity to human SERT | 17616397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17616397 | 10.1016/j.bmcl.2007.06.061 | Rattus norvegicus | 3 |
| 17616397 | 10.1016/j.bmcl.2007.06.061 | Brain | 3 |
| 17616397 | 10.1016/j.bmcl.2007.06.061 | Sodium-dependent serotonin transporter | 2 |
| 17616397 | 10.1016/j.bmcl.2007.06.061 | Histamine H3 receptor | 2 |
Data from ChEMBL 36 via Core Engine