Compound Detail
CHEMBL4125948
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COc1ccc(C(CC#CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4125948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQUOGZUZHTZRQR-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
5.24
ALogP
5
HBA
1
HBD
68.2
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.76
Ki 1 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA transporter 4 CHEMBL3699 | IC50 | 4.76 | 4.655 | 17378.0 | 2 |
| GABA transporter 3 CHEMBL5205 | IC50 | 4.47 | 4.47 | 33884.4 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | Ki | 4.43 | 4.43 | 37153.5 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.28 | 4.28 | 52480.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA transporter 4 | IC50 | = | 17378.01 | nM | 4.76 | Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]G... | 29886082 |
| GABA transporter 4 | IC50 | = | 28183.83 | nM | 4.55 | Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]G... | 29886082 |
| GABA transporter 3 | IC50 | = | 33884.42 | nM | 4.47 | Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]G... | 29886082 |
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 37153.52 | nM | 4.43 | Inhibition of [2H10]NO 711 binding to mouse GAT1 expressed in HEK293 cell membra... | 29886082 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 52480.75 | nM | 4.28 | Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]G... | 29886082 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29886082 | 10.1016/j.bmc.2018.05.049 | Sodium- and chloride-dependent GABA transporter 1 | 2 |
| 29886082 | 10.1016/j.bmc.2018.05.049 | GABA transporter 4 | 2 |
| 29886082 | 10.1016/j.bmc.2018.05.049 | GABA transporter 3 | 1 |
Data from ChEMBL 36 via Core Engine