Compound Detail
CHEMBL246331
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Basic Information
| ChEMBL ID | CHEMBL246331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWSHLNJFRHBFML-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
447.0
MW (Da)
5.13
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.55
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.28
Kd 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.28 | 8.28 | 5.3 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.24 | 8.24 | 5.7 | 1 |
| Histamine H3 receptor CHEMBL264 | Kd | 8.21 | 8.21 | 6.2 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 8.01 | 8.01 | 9.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 5.3 | nM | 8.28 | Binding affinity at rat SERT | 17127059 |
| Sodium-dependent serotonin transporter | Ki | = | 5.7 | nM | 8.24 | Binding affinity at human SERT | 17127059 |
| Histamine H3 receptor | Kd | = | 6.166 | nM | 8.21 | Antagonist activity at human histamine H3 receptor | 17127059 |
| Histamine H3 receptor | Ki | = | 9.7 | nM | 8.01 | Binding affinity at human histamine H3 receptor | 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