Compound Detail
CHEMBL4539697
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Basic Information
| ChEMBL ID | CHEMBL4539697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITAROYDDSYQUPB-RRHSQXQGSA-N |
| Parent Compound | CHEMBL4554250 |
| Active Moiety | CHEMBL4554250 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
390.8
MW (Da)
3.90
ALogP
4
HBA
1
HBD
62.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.32
Ki 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | Ki | 6.16 | 6.16 | 691.8 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 5.32 | 5.32 | 4786.3 | 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 | = | 691.83 | nM | 6.16 | Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes ass... | 31097402 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 4786.3 | nM | 5.32 | Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]... | 31097402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31097402 | 10.1016/j.bmc.2019.05.001 | GABA transporter 4 | 4 |
| 31097402 | 10.1016/j.bmc.2019.05.001 | Sodium- and chloride-dependent GABA transporter 1 | 2 |
| 31097402 | 10.1016/j.bmc.2019.05.001 | GABA transporter 3 | 2 |
Data from ChEMBL 36 via Core Engine