Compound Detail
CHEMBL438490
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Basic Information
| ChEMBL ID | CHEMBL438490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMAJNYRLILNPJN-UHFFFAOYSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
396.6
MW (Da)
5.01
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.50
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.22
Kd 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Kd | 9.3 | 9.3 | 0.5 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 9.22 | 9.21 | 0.6 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 9.14 | 8.1033 | 0.7 | 3 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.7 | 6.7 | 201.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Kd | = | 0.5012 | nM | 9.3 | Antagonist activity at human histamine H3 receptor | 17412583 |
| Histamine H3 receptor | Ki | = | 0.6 | nM | 9.22 | Binding affinity at human histamine H3 receptor | 17412583 |
| Histamine H3 receptor | Ki | = | 0.631 | nM | 9.2 | Binding affinity at human histamine H3 receptor | 17412583 |
| Sodium-dependent serotonin transporter | Ki | = | 0.72 | nM | 9.14 | Binding affinity at human histamine H3 | 17765543 |
| Sodium-dependent serotonin transporter | Ki | = | 1.0 | nM | 9.0 | Binding affinity at rat SERT | 17412583 |
| Sodium-dependent serotonin transporter | Ki | = | 25.7 | nM | 7.59 | Binding affinity at human SERT | 17765543 |
| Sodium-dependent serotonin transporter | Ki | = | 26.0 | nM | 7.58 | Binding affinity at human SERT | 17412583 |
| Sodium-dependent noradrenaline transporter | Ki | = | 201.0 | nM | 6.7 | Binding affinity at human noradrenaline transporter | 17412583 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17412583 | 10.1016/j.bmcl.2007.03.034 | Histamine H3 receptor | 3 |
| 17765543 | 10.1016/j.bmcl.2007.08.017 | Sodium-dependent serotonin transporter | 2 |
| 17412583 | 10.1016/j.bmcl.2007.03.034 | Sodium-dependent serotonin transporter | 2 |
| 17412583 | 10.1016/j.bmcl.2007.03.034 | Sodium-dependent noradrenaline transporter | 2 |
| 17412583 | 10.1016/j.bmcl.2007.03.034 | Histamine H2 receptor | 1 |
Data from ChEMBL 36 via Core Engine