Compound Detail
CHEMBL403660
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CN1C2CCC1[C@@H](COC(=O)CCCCCCCCCCC(=O)OC[C@@H]1C3CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N3C)[C@@H](c1ccc(Cl)c(Cl)c1)C2
Basic Information
| ChEMBL ID | CHEMBL403660 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHLHLDRELLISCL-LSJNQNCOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
794.7
MW (Da)
11.12
ALogP
6
HBA
0
HBD
59.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.94 | 6.94 | 115.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 115.0 | nM | 6.94 | Displacement of [3H]WIN-35428 from human DAT expressed in transfected cell membr... | 18053732 |
| Sodium-dependent serotonin transporter | IC50 | = | 140.0 | nM | 6.85 | Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membran... | 18053732 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18053732 | 10.1016/j.bmc.2007.11.009 | Sodium-dependent dopamine transporter | 1 |
| 18053732 | 10.1016/j.bmc.2007.11.009 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine