Compound Detail
CHEMBL98645
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CN1C2CCC1[C@@H](C(=O)OCCc1ccc(N=C=S)cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL98645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMJGIYCCSJPVKZ-IZBVHTJASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
6.44
ALogP
6
HBA
0
HBD
51.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 6.27 | 6.27 | 537.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 537.0 | nM | 6.27 | 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