Compound Detail
CHEMBL101001
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CN1C2CCC1[C@@H](C(=O)OCCc1ccc(N)c(I)c1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL101001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWVBAERYWZXHDE-ZVAACIFUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
632.5
MW (Da)
5.89
ALogP
5
HBA
1
HBD
64.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.37 | 7.37 | 42.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 42.3 | nM | 7.37 | In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligan... | 12825932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12825932 | 10.1021/jm0300375 | Sodium-dependent dopamine transporter | 2 |
Data from ChEMBL 36 via Core Engine