Compound Detail
CHEMBL99354
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CN1C2CCC1[C@@H](C(=O)OCCc1ccc(N=[N+]=[N-])c(I)c1)[C@@H](c1ccc(Cl)c(Cl)c1)C2
Basic Information
| ChEMBL ID | CHEMBL99354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTBRUNWGCDDJHS-SHCPHELZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
585.3
MW (Da)
6.89
ALogP
4
HBA
0
HBD
78.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 7.84 | 7.84 | 14.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 14.5 | nM | 7.84 | In vitro inhibitory activity of dopamine transporter using [3H]WIN-35428 as radi... | 12825932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12825932 | 10.1021/jm0300375 | Sodium-dependent dopamine transporter | 2 |
Data from ChEMBL 36 via Core Engine