Compound Detail
CHEMBL203776
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Basic Information
| ChEMBL ID | CHEMBL203776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUQMYOZRLIWPPV-UGSOOPFHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
399.3
MW (Da)
4.09
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 5.0 | nM | 8.3 | Inhibition of serotonin re-uptake at human serotonin transporter expressed in HE... | 16314097 |
| Sodium-dependent dopamine transporter | IC50 | = | 270.0 | nM | 6.57 | Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK2... | 16314097 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 1250.0 | nM | 5.9 | Inhibition of noradrenaline re-uptake at human noradrenaline transporter express... | 16314097 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16314097 | 10.1016/j.bmcl.2005.11.031 | Caco-2 | 3 |
| 16314097 | 10.1016/j.bmcl.2005.11.031 | No relevant target | 2 |
| 16314097 | 10.1016/j.bmcl.2005.11.031 | Sodium-dependent serotonin transporter | 1 |
| 16314097 | 10.1016/j.bmcl.2005.11.031 | Sodium-dependent dopamine transporter | 1 |
| 16314097 | 10.1016/j.bmcl.2005.11.031 | Sodium-dependent noradrenaline transporter | 1 |
| 16314097 | 10.1016/j.bmcl.2005.11.031 | Serotonin and norepinephrine transporters (SERT/NET) | 1 |
| 16314097 | 10.1016/j.bmcl.2005.11.031 | Monoamine transporters; serotonin & dopamine | 1 |
Data from ChEMBL 36 via Core Engine