Compound Detail
CHEMBL570593
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Basic Information
| ChEMBL ID | CHEMBL570593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKMZXLKUUMOTKA-XMMPIXPASA-N |
5
Targets
6
Activities
1
Assay Types
8
PK Parameters
9
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
4.08
ALogP
5
HBA
3
HBD
102.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Extracellular calcium-sensing receptor CHEMBL1878 | IC50 | 10.66 | 10.18 | 0.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 7.49 | 7.49 | 32.7 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 63.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 15.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 0.29 | % | Rattus norvegicus |
| F | - | % | Canis lupus familiaris |
| MRT | 0.32 | hr | Rattus norvegicus |
| MRT | 0.85 | hr | Canis lupus familiaris |
| T1/2 | 0.56 | hr | Rattus norvegicus |
| T1/2 | 1.23 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Extracellular calcium-sensing receptor | IC50 | = | 0.022 | nM | 10.66 | Displacement of [3H](2-(2-hydroxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenyl... | 19821575 |
| Extracellular calcium-sensing receptor | IC50 | = | 0.2 | nM | 9.7 | Antagonist activity at human calcium receptor expressed in HEK293 4.0-7 cells as... | 19821575 |
| Sodium-dependent serotonin transporter | IC50 | = | 23.0 | nM | 7.64 | Inhibition of SERT | 19821575 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 32.7 | nM | 7.49 | Inhibition of human ERG | 19821575 |
| Sodium-dependent dopamine transporter | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of DAT | 19821575 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of NET | 19821575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19821575 | 10.1021/jm900563e | Rattus norvegicus | 6 |
| 19821575 | 10.1021/jm900563e | Canis familiaris | 6 |
| 19821575 | 10.1021/jm900563e | Extracellular calcium-sensing receptor | 2 |
| 19821575 | 10.1021/jm900563e | Sodium-dependent serotonin transporter | 1 |
| 19821575 | 10.1021/jm900563e | Sodium-dependent dopamine transporter | 1 |
| 19821575 | 10.1021/jm900563e | Sodium-dependent noradrenaline transporter | 1 |
| 19821575 | 10.1021/jm900563e | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19821575 | 10.1021/jm900563e | Beta-2 adrenergic receptor | 1 |
| 19821575 | 10.1021/jm900563e | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine