Compound Detail
CHEMBL1164498
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COc1ccc(C(OCCN2CCC[C@@H]2CC(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL1164498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVXQSLPHTYSBIW-RUZDIDTESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
4.96
ALogP
6
HBA
1
HBD
77.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.51 | 4.965 | 3100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of GAT3-mediated [3H]GABA uptake in bovine brain stem | 20219271 |
| Unchecked | IC50 | = | 37800.0 | nM | 4.42 | Inhibition of GAT1-mediated [3H]GABA uptake in bovine brain stem | 20219271 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20219271 | 10.1016/j.ejmech.2010.02.029 | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine