Compound Detail
CHEMBL577612
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Basic Information
| ChEMBL ID | CHEMBL577612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDLATVNCFJVLBE-MSOLQXFVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
314.8
MW (Da)
3.46
ALogP
3
HBA
2
HBD
37.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.28 | 6.28 | 527.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.13 | 6.13 | 748.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 527.0 | nM | 6.28 | Inhibition of human NET expressed in MDCK-Net6 cells | 19713106 |
| Sodium-dependent serotonin transporter | IC50 | = | 748.0 | nM | 6.13 | Inhibition of human SERT expressed in JAR cells | 19713106 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19713106 | 10.1016/j.bmcl.2009.07.050 | Unchecked | 1 |
| 19713106 | 10.1016/j.bmcl.2009.07.050 | Sodium-dependent serotonin transporter | 1 |
| 19713106 | 10.1016/j.bmcl.2009.07.050 | Sodium-dependent noradrenaline transporter | 1 |
| 19713106 | 10.1016/j.bmcl.2009.07.050 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine