Compound Detail
CHEMBL1258423
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Basic Information
| ChEMBL ID | CHEMBL1258423 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBMLOJIJSPVJKS-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
453.4
MW (Da)
6.07
ALogP
4
HBA
1
HBD
34.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.81
IC50 2 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 6.81 | 6.15 | 154.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 5.69 | 5.69 | 2060.0 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL1255150 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 | IC50 | = | 65.0 | nM | 7.19 | Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as in... | 20801037 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 154.0 | nM | 6.81 | Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO c... | 24900564 |
| Unchecked | EC50 | = | 2060.0 | nM | 5.69 | Agonist activity at dog TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed... | 24900564 |
| G-protein coupled bile acid receptor 1 | IC50 | = | 3200.0 | nM | 5.5 | Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as in... | 20801037 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 3220.0 | nM | 5.49 | Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assess... | 24900564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20801037 | 10.1016/j.bmcl.2010.08.014 | G-protein coupled bile acid receptor 1 | 2 |
| 24900564 | 10.1021/ml300277t | G-protein coupled bile acid receptor 1 | 2 |
| 34406006 | 10.1021/acs.jmedchem.1c00851 | Unchecked | 2 |
| 24900564 | 10.1021/ml300277t | No relevant target | 1 |
| 24900564 | 10.1021/ml300277t | Unchecked | 1 |
| 24900564 | 10.1021/ml300277t | Liver microsomes | 1 |
| 34406006 | 10.1021/acs.jmedchem.1c00851 | G-protein coupled bile acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine