Compound Detail
CHEMBL601428
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Basic Information
| ChEMBL ID | CHEMBL601428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXMINRJZNGLAOL-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
340.8
MW (Da)
4.83
ALogP
3
HBA
0
HBD
46.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.2
IC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 7.2 | 7.2 | 63.1 | 2 |
| Cytochrome P450 CHEMBL4523986 | IC50 | 6.6 | 6.6 | 251.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 | EC50 | = | 63.1 | nM | 7.2 | Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed ... | 20097073 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 63.1 | nM | 7.2 | Agonist activity at human TGR5 | 38691888 |
| Cytochrome P450 | IC50 | = | 251.19 | nM | 6.6 | Inhibition of CYP450 (unknown origin) | 38691888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20097073 | 10.1016/j.bmcl.2010.01.003 | G-protein coupled bile acid receptor 1 | 1 |
| 38691888 | 10.1016/j.ejmech.2024.116462 | G-protein coupled bile acid receptor 1 | 1 |
| 38691888 | 10.1016/j.ejmech.2024.116462 | Cytochrome P450 | 1 |
Data from ChEMBL 36 via Core Engine