Compound Detail
CHEMBL245482
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Basic Information
| ChEMBL ID | CHEMBL245482 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHDGVSNCSOCUHK-IBGZPJMESA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
295.4
MW (Da)
3.06
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.92
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 8.0 | nM | 8.1 | Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells | 17267217 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 12.0 | nM | 7.92 | Inhibition of [3H]NA from human NET expressed in HEK293 cells | 17267217 |
| Sodium-dependent dopamine transporter | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of [3H]DA from human DAT expressed in HEK293 cells | 17267217 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Unchecked | 2 |
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Sodium-dependent serotonin transporter | 1 |
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Sodium-dependent noradrenaline transporter | 1 |
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Sodium-dependent dopamine transporter | 1 |
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Liver microsomes | 1 |
| 17267217 | 10.1016/j.bmcl.2007.01.020 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine