Compound Detail
CHEMBL512677
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Basic Information
| ChEMBL ID | CHEMBL512677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYBIOYSWEAGQEQ-FQEVSTJZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
357.5
MW (Da)
3.99
ALogP
4
HBA
1
HBD
39.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.67 | 6.67 | 215.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.56 | 6.56 | 273.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 215.0 | nM | 6.67 | Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells | 18951020 |
| Sodium-dependent serotonin transporter | IC50 | = | 273.0 | nM | 6.56 | Inhibition of serotonin uptake at human SERT expressed in JAR cells | 18951020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18951020 | 10.1016/j.bmcl.2008.10.026 | Sodium-dependent serotonin transporter | 1 |
| 18951020 | 10.1016/j.bmcl.2008.10.026 | Sodium-dependent dopamine transporter | 1 |
| 18951020 | 10.1016/j.bmcl.2008.10.026 | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine