Compound Detail
CHEMBL272503
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Basic Information
| ChEMBL ID | CHEMBL272503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTGQAURGKWOQAA-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
450.4
MW (Da)
5.06
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.67
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.92
Kd 1 meas. best 8.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Histamine H3 receptor CHEMBL264 | Kd | 8.86 | 8.86 | 1.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 1.2 | nM | 8.92 | Inhibition of human histamine H3 receptor | 18060777 |
| Histamine H3 receptor | Kd | = | 1.38 | nM | 8.86 | Antagonist activity at human histamine H3 receptor | 18060777 |
| Sodium-dependent serotonin transporter | Ki | = | 1.9 | nM | 8.72 | Inhibition of rat SERT | 18060777 |
| Sodium-dependent serotonin transporter | Ki | = | 14.0 | nM | 7.85 | 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