Compound Detail
CHEMBL381315
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CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(=O)O)c(NS(C)(=O)=O)cc21
Basic Information
| ChEMBL ID | CHEMBL381315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZMILLWOFHAFNQ-GTNSWQLSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
443.4
MW (Da)
4.25
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 4.89 | 4.89 | 12900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 65.0 | nM | 7.19 | Inhibition of serotonin re-uptake at human serotonin transporter expressed in HE... | 16314097 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of noradrenaline re-uptake at human noradrenaline transporter express... | 16314097 |
| Sodium-dependent dopamine transporter | IC50 | = | 12900.0 | nM | 4.89 | Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK2... | 16314097 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine