Compound Detail
CHEMBL2029053
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CNCC[C@H](Oc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)c1cccs1
Basic Information
| ChEMBL ID | CHEMBL2029053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBIZFSZXDHWUJZ-ANUWOGMRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
1.90
ALogP
9
HBA
5
HBD
137.7
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.46 | 5.46 | 3509.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 3509.0 | nM | 5.46 | Ability to inhibit [3H]mazindol binding to cloned human dopamine (DA) transporte... | 15177457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15177457 | 10.1016/j.bmcl.2004.04.066 | Sodium-dependent serotonin transporter | 1 |
| 15177457 | 10.1016/j.bmcl.2004.04.066 | Sodium-dependent noradrenaline transporter | 1 |
| 15177457 | 10.1016/j.bmcl.2004.04.066 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine