Compound Detail
CHEMBL4526583
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Basic Information
| ChEMBL ID | CHEMBL4526583 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCYDVXQTBGTYDR-PPBHMWLHSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
410.3
MW (Da)
3.88
ALogP
5
HBA
3
HBD
86.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.82
Ki 1 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | Ki | 6.32 | 6.32 | 478.6 | 1 |
| GABA transporter 4 CHEMBL3699 | IC50 | 4.82 | 4.705 | 15135.6 | 2 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.45 | 4.45 | 35481.3 | 1 |
| GABA transporter 3 CHEMBL5205 | IC50 | 4.27 | 4.27 | 53703.2 | 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 | = | 478.63 | nM | 6.32 | Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes ass... | 30376325 |
| GABA transporter 4 | IC50 | = | 15135.61 | nM | 4.82 | Inhibition of mouse GAT4 expressed in HEK293 cells assessed as reduction in [3H]... | 30376325 |
| GABA transporter 4 | IC50 | = | 25703.96 | nM | 4.59 | Inhibition of mouse GAT3 expressed in HEK293 cells assessed as reduction in [3H]... | 30376325 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 35481.34 | nM | 4.45 | Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]... | 30376325 |
| GABA transporter 3 | IC50 | = | 53703.18 | nM | 4.27 | Inhibition of mouse GAT2 expressed in HEK293 cells assessed as reduction in [3H]... | 30376325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30376325 | 10.1021/acs.jmedchem.8b01602 | Sodium- and chloride-dependent GABA transporter 1 | 6 |
| 30376325 | 10.1021/acs.jmedchem.8b01602 | GABA transporter 4 | 2 |
| 30376325 | 10.1021/acs.jmedchem.8b01602 | GABA transporter 3 | 1 |
Data from ChEMBL 36 via Core Engine