Compound Detail
CHEMBL3040189
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Basic Information
| ChEMBL ID | CHEMBL3040189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHRWZBGJTSPCGJ-IMJSIDKUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
115.1
MW (Da)
-0.19
ALogP
2
HBA
2
HBD
63.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent betaine transporter CHEMBL3715 | IC50 | 5.26 | 5.26 | 5480.0 | 1 |
| Sodium- and chloride-dependent GABA transporter 3 CHEMBL5208 | IC50 | 4.86 | 4.86 | 13900.0 | 1 |
| Sodium- and chloride-dependent GABA transporter 2 CHEMBL4535 | IC50 | 4.43 | 4.43 | 36900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium- and chloride-dependent betaine transporter | IC50 | = | 5480.0 | nM | 5.26 | Inhibition of human BGT1 transfected in CHO cells assessed as [3H]GABA uptake af... | 25147609 |
| Sodium- and chloride-dependent GABA transporter 3 | IC50 | = | 13900.0 | nM | 4.86 | Inhibition of human GAT3 transfected in CHO cells assessed as [3H]GABA uptake af... | 25147609 |
| Sodium- and chloride-dependent GABA transporter 2 | IC50 | = | 36900.0 | nM | 4.43 | Inhibition of human GAT2 transfected in CHO cells assessed as [3H]GABA uptake af... | 25147609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25147609 | 10.1021/ml500134k | Sodium- and chloride-dependent betaine transporter | 2 |
| 25147609 | 10.1021/ml500134k | Sodium- and chloride-dependent GABA transporter 3 | 2 |
| 25147609 | 10.1021/ml500134k | Sodium- and chloride-dependent GABA transporter 2 | 1 |
| 25147609 | 10.1021/ml500134k | Sodium- and chloride-dependent GABA transporter 1 | 1 |
| 25147609 | 10.1021/ml500134k | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine