Compound Detail
CHEMBL233053
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL233053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVNNDZMWORMJPO-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
3.37
ALogP
5
HBA
0
HBD
34.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.42
Kd 1 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Kd | 8.64 | 8.64 | 2.3 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 8.42 | 8.42 | 3.8 | 2 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.32 | 8.32 | 4.8 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.19 | 8.19 | 6.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Kd | = | 2.291 | nM | 8.64 | Antagonist activity at human histamine H3 receptor | 17127059 |
| Histamine H3 receptor | Ki | = | 3.8 | nM | 8.42 | Binding affinity to human histamine H3 receptor | 17107798 |
| Histamine H3 receptor | Ki | = | 3.8 | nM | 8.42 | Binding affinity at human histamine H3 receptor | 17127059 |
| Sodium-dependent serotonin transporter | Ki | = | 4.8 | nM | 8.32 | Binding affinity to rat SERT | 17107798 |
| Sodium-dependent serotonin transporter | Ki | = | 4.8 | nM | 8.32 | Binding affinity at rat SERT | 17127059 |
| Sodium-dependent serotonin transporter | Ki | = | 6.5 | nM | 8.19 | Binding affinity to human SERT | 17107798 |
| Sodium-dependent serotonin transporter | Ki | = | 6.5 | nM | 8.19 | Binding affinity at human SERT | 17127059 |
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 | Brain | 2 |
| 17127059 | 10.1016/j.bmcl.2006.11.036 | Sodium-dependent serotonin transporter | 2 |
| 17127059 | 10.1016/j.bmcl.2006.11.036 | Histamine H3 receptor | 2 |
| 17107798 | 10.1016/j.bmcl.2006.10.089 | Histamine H3 receptor | 1 |
| 17107798 | 10.1016/j.bmcl.2006.10.089 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine