Compound Detail
CHEMBL397065
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Basic Information
| ChEMBL ID | CHEMBL397065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RELMLKVZHCPAMI-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
4.47
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.48
Kd 1 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Kd | 9.14 | 9.14 | 0.7 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.34 | 7.34 | 46.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Kd | = | 0.7244 | nM | 9.14 | Antagonist activity at human histamine H3 receptor | 17127059 |
| Histamine H3 receptor | Ki | = | 3.3 | nM | 8.48 | Binding affinity at human histamine H3 receptor | 17127059 |
| Sodium-dependent serotonin transporter | Ki | = | 13.0 | nM | 7.89 | Binding affinity at rat SERT | 17127059 |
| Sodium-dependent serotonin transporter | Ki | = | 46.0 | nM | 7.34 | Binding affinity at human SERT | 17127059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine