Compound Detail
CHEMBL4565745
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Basic Information
| ChEMBL ID | CHEMBL4565745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGUIGEACDONWFB-KEJAMGHHSA-N |
| Parent Compound | CHEMBL4531440 |
| Active Moiety | CHEMBL4531440 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
404.9
MW (Da)
4.29
ALogP
4
HBA
1
HBD
62.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.18
Ki 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 7.18 | 7.18 | 66.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 10.0 | nM | 8.0 | Binding affinity to mouse GAT-1 expressed in HEK293 cells after 4 hrs in presenc... | 30777661 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 66.07 | nM | 7.18 | Inhibition of mouse GAT-1 expressed in HEK293 cells assessed as decrease in [3H]... | 30777661 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30777661 | 10.1016/j.bmc.2019.02.015 | Sodium- and chloride-dependent GABA transporter 1 | 2 |
| 30777661 | 10.1016/j.bmc.2019.02.015 | GABA transporter 4 | 2 |
| 30777661 | 10.1016/j.bmc.2019.02.015 | GABA transporter 3 | 1 |
Data from ChEMBL 36 via Core Engine