Compound Detail
CHEMBL541526
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CCOC(=O)CCC(=O)Nc1ccc(CCOC(=O)C2C3CC[C@H](C[C@@H]2OC(=O)c2ccccc2)N3C)cc1.Cl
Basic Information
| ChEMBL ID | CHEMBL541526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMGGIWLJCCPKQT-CUYFUTIQSA-N |
| Parent Compound | CHEMBL1190734 |
| Active Moiety | CHEMBL1190734 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
3.76
ALogP
8
HBA
1
HBD
111.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 7.07 | 7.07 | 86.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 86.0 | nM | 7.07 | Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl es... | 1732520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1732520 | 10.1021/jm00079a017 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine