Compound Detail
CHEMBL3084928
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Fc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3CCn2ccc3ccccc32)c2ccc(F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3084928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAWUACNPLAHCQV-KUMHGWDASA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
6.72
ALogP
3
HBA
0
HBD
17.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.35 | 6.635 | 44.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 44.6 | nM | 7.35 | Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate puta... | 9435902 |
| Sodium-dependent dopamine transporter | Ki | = | 1200.0 | nM | 5.92 | In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]D... | 9435902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9435902 | 10.1021/jm970525a | Sodium-dependent dopamine transporter | 2 |
Data from ChEMBL 36 via Core Engine