Compound Detail
CHEMBL402644
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Basic Information
| ChEMBL ID | CHEMBL402644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBAQYPMYNRQKBF-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
434.4
MW (Da)
4.43
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.17
Kd 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.17 | 8.17 | 6.8 | 1 |
| Histamine H3 receptor CHEMBL264 | Kd | 8.1 | 8.1 | 7.9 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.03 | 8.03 | 9.3 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 7.64 | 7.64 | 23.0 | 2 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.31 | 6.31 | 490.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.2 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1000.0 | nM | Rattus norvegicus |
| Cmax | 1000.0 | nM | Rattus norvegicus |
| F | 93.0 | % | Rattus norvegicus |
| T1/2 | 16.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 6.8 | nM | 8.17 | Inhibition of human SERT | 18060777 |
| Histamine H3 receptor | Kd | = | 7.943 | nM | 8.1 | Antagonist activity at human histamine H3 receptor | 18060777 |
| Sodium-dependent serotonin transporter | Ki | = | 9.3 | nM | 8.03 | Inhibition of rat SERT | 18060777 |
| Histamine H3 receptor | Ki | = | 23.0 | nM | 7.64 | Inhibition of human histamine H3 receptor | 18060777 |
| Histamine H3 receptor | Ki | = | 23.0 | nM | 7.64 | Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor ... | 20843691 |
| Sodium-dependent dopamine transporter | Ki | = | 490.0 | nM | 6.31 | Binding affinity to human DAT | 18060777 |
| Sodium-dependent noradrenaline transporter | Ki | = | 3200.0 | nM | 5.5 | Binding affinity to human NET | 18060777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18060777 | 10.1016/j.bmcl.2007.11.016 | Rattus norvegicus | 5 |
| 18060777 | 10.1016/j.bmcl.2007.11.016 | Sodium-dependent serotonin transporter | 2 |
| 18060777 | 10.1016/j.bmcl.2007.11.016 | Histamine H3 receptor | 2 |
| 18060777 | 10.1016/j.bmcl.2007.11.016 | Sodium-dependent noradrenaline transporter | 1 |
| 18060777 | 10.1016/j.bmcl.2007.11.016 | Sodium-dependent dopamine transporter | 1 |
| 18060777 | 10.1016/j.bmcl.2007.11.016 | Brain | 1 |
| 18060777 | 10.1016/j.bmcl.2007.11.016 | Plasma | 1 |
| 20843691 | 10.1016/j.bmcl.2010.08.103 | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine