Compound Detail
CHEMBL397577
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Basic Information
| ChEMBL ID | CHEMBL397577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUKRHXPXPYNWKN-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
402.9
MW (Da)
4.06
ALogP
4
HBA
1
HBD
33.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.47
Kd 1 meas. best 8.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Kd | 8.78 | 8.78 | 1.7 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.47 | 8.47 | 3.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Kd | = | 1.66 | nM | 8.78 | Antagonist activity at human histamine H3 receptor | 17616397 |
| Sodium-dependent serotonin transporter | Ki | = | 3.4 | nM | 8.47 | Binding affinity to rat SERT | 17616397 |
| Sodium-dependent serotonin transporter | Ki | = | 3.6 | nM | 8.44 | Binding affinity to human SERT | 17616397 |
| Histamine H3 receptor | Ki | = | 6.0 | nM | 8.22 | Binding affinity to human histamine H3 receptor | 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