Compound Detail
CHEMBL523475
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Basic Information
| ChEMBL ID | CHEMBL523475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVYOBBWPCHPRSG-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
388.9
MW (Da)
3.57
ALogP
5
HBA
2
HBD
74.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Extracellular calcium-sensing receptor CHEMBL1878 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | IC50 | = | 23.0 | nM | 7.64 | Binding affinity to beta2 adrenoceptor | 19492813 |
| Sodium-dependent serotonin transporter | IC50 | = | 34.0 | nM | 7.47 | Binding affinity to serotonin transporter | 19492813 |
| Unchecked | IC50 | = | 38.0 | nM | 7.42 | Antagonist activity at human calcium receptor 1 expressed in HEK293 4.0-7 cells ... | 19492813 |
| Extracellular calcium-sensing receptor | IC50 | = | 70.0 | nM | 7.16 | Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0... | 19492813 |
| Cytochrome P450 2D6 | IC50 | = | 76.0 | nM | 7.12 | Binding affinity to CYP2D6 | 19492813 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 1000.0 | nM | 6.0 | Binding affinity to norepinephrine transporter | 19492813 |
| Sodium-dependent dopamine transporter | IC50 | = | 1100.0 | nM | 5.96 | Binding affinity to dopamine transporter | 19492813 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3600.0 | nM | 5.44 | Binding affinity to human ERG | 19492813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19492813 | 10.1021/jm900364m | Beta-2 adrenergic receptor | 1 |
| 19492813 | 10.1021/jm900364m | Sodium-dependent serotonin transporter | 1 |
| 19492813 | 10.1021/jm900364m | Unchecked | 1 |
| 19492813 | 10.1021/jm900364m | Extracellular calcium-sensing receptor | 1 |
| 19492813 | 10.1021/jm900364m | Cytochrome P450 2D6 | 1 |
| 19492813 | 10.1021/jm900364m | Sodium-dependent noradrenaline transporter | 1 |
| 19492813 | 10.1021/jm900364m | Sodium-dependent dopamine transporter | 1 |
| 19492813 | 10.1021/jm900364m | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19492813 | 10.1021/jm900364m | Beta-1 adrenergic receptor | 1 |
| 19492813 | 10.1021/jm900364m | Beta-3 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine