Compound Detail
CHEMBL404572
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Basic Information
| ChEMBL ID | CHEMBL404572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLHDACBKUHRZEW-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
3.38
ALogP
5
HBA
1
HBD
68.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.96
Kd 1 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Kd | 10.3 | 10.3 | 0.1 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.03 | 7.03 | 94.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Kd | = | 0.05012 | nM | 10.3 | Antagonist activity at human histamine H3 receptor | 18060777 |
| Histamine H3 receptor | Ki | = | 1.1 | nM | 8.96 | Inhibition of human histamine H3 receptor | 18060777 |
| Sodium-dependent serotonin transporter | Ki | = | 24.0 | nM | 7.62 | Inhibition of rat SERT | 18060777 |
| Sodium-dependent serotonin transporter | Ki | = | 94.0 | nM | 7.03 | Inhibition of human SERT | 18060777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18060777 | 10.1016/j.bmcl.2007.11.016 | Histamine H3 receptor | 2 |
| 18060777 | 10.1016/j.bmcl.2007.11.016 | Sodium-dependent serotonin transporter | 2 |
Data from ChEMBL 36 via Core Engine