Compound Detail
CHEMBL434361
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CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OCCc1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL434361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFDVAPZJHKZTNE-AEAFLJPSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
3.39
ALogP
7
HBA
0
HBD
99.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 6.22 | 6.22 | 601.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 601.0 | nM | 6.22 | Inhibition of [3H]WIN-35428 binding to the dopamine transporter | 1552510 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1552510 | 10.1021/jm00084a001 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine