Compound Detail
CHEMBL112280
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CS(=O)(=O)O.CS(=O)(=O)O.Fc1ccc(C(OCCN2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL112280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GETNYSZHXJZOLF-RDRKJGRWSA-N |
| Parent Compound | CHEMBL286991 |
| Active Moiety | CHEMBL286991 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
5.40
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 9.05 | 9.05 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 0.9 | nM | 9.05 | Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacem... | 15189035 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15189035 | 10.1021/jm030646c | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine