Compound Detail
CHEMBL2415009
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Basic Information
| ChEMBL ID | CHEMBL2415009 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXHWYCAFUCZXHZ-RFKZQXLXSA-N |
| Parent Compound | CHEMBL3040187 |
| Active Moiety | CHEMBL3040187 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
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
Ki 1 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.47 | 6.47 | 340.0 | 1 |
| 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 |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 340.0 | nM | 6.47 | Competitive binding to mouse brain GABAA receptor after 45 mins by liquid scinti... | 23886812 |
| 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... | 23886812 |
| 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... | 23886812 |
| 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... | 23886812 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23886812 | 10.1016/j.bmc.2013.06.063 | Mus musculus | 6 |
| 23886812 | 10.1016/j.bmc.2013.06.063 | Unchecked | 4 |
| 23886812 | 10.1016/j.bmc.2013.06.063 | Sodium- and chloride-dependent betaine transporter | 2 |
| 23886812 | 10.1016/j.bmc.2013.06.063 | Sodium- and chloride-dependent GABA transporter 3 | 2 |
| 23886812 | 10.1016/j.bmc.2013.06.063 | Sodium- and chloride-dependent GABA transporter 2 | 2 |
| 23886812 | 10.1016/j.bmc.2013.06.063 | Sodium- and chloride-dependent GABA transporter 1 | 2 |
Data from ChEMBL 36 via Core Engine