Compound Detail
CHEMBL31831
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CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OCCc1ccccc1.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL31831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJVFQOMRWBEBDG-UVJYRMSESA-N |
| Parent Compound | CHEMBL262308 |
| Active Moiety | CHEMBL262308 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
393.5
MW (Da)
3.48
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 6.61 | 6.61 | 248.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 248.0 | nM | 6.61 | 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