Compound Detail
CHEMBL4860085
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COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(-c3ccc(C=O)cc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4860085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYIWIJHEVXYKGQ-LJAQVGFWSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
579.7
MW (Da)
6.29
ALogP
6
HBA
1
HBD
85.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA transporter 4 CHEMBL3699 | IC50 | 5.89 | 5.625 | 1288.2 | 2 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.14 | 4.14 | 72443.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA transporter 4 | IC50 | = | 1288.25 | nM | 5.89 | Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibit... | 34015586 |
| GABA transporter 4 | IC50 | = | 4365.16 | nM | 5.36 | Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibit... | 34015586 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 72443.6 | nM | 4.14 | Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibit... | 34015586 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34015586 | 10.1016/j.ejmech.2021.113512 | Sodium- and chloride-dependent GABA transporter 1 | 2 |
| 34015586 | 10.1016/j.ejmech.2021.113512 | GABA transporter 4 | 2 |
| 34015586 | 10.1016/j.ejmech.2021.113512 | GABA transporter 2 | 1 |
Data from ChEMBL 36 via Core Engine