Compound Detail
CHEMBL2315642
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Basic Information
| ChEMBL ID | CHEMBL2315642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTWKHHFVAWXTOW-RPPGKUMJSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
405.4
MW (Da)
3.49
ALogP
4
HBA
2
HBD
64.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.59
Ki 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | Ki | 7.51 | 7.51 | 30.6 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 6.59 | 6.59 | 254.7 | 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 | = | 30.62 | nM | 7.51 | Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-... | 23336362 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 254.68 | nM | 6.59 | Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 m... | 23336362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23336362 | 10.1021/jm301800j | Sodium- and chloride-dependent GABA transporter 1 | 3 |
Data from ChEMBL 36 via Core Engine