Compound Detail
CHEMBL2331649
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Basic Information
| ChEMBL ID | CHEMBL2331649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCQZPPJSFWRFOE-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
3.14
ALogP
6
HBA
2
HBD
101.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 8.8 | 8.06 | 1.6 | 2 |
| Unchecked CHEMBL612545 | EC50 | 6.95 | 6.95 | 112.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 | EC50 | = | 1.6 | nM | 8.8 | Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO c... | 24900564 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 48.0 | nM | 7.32 | Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assess... | 24900564 |
| Unchecked | EC50 | = | 112.0 | nM | 6.95 | Agonist activity at dog TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed... | 24900564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900564 | 10.1021/ml300277t | G-protein coupled bile acid receptor 1 | 2 |
| 24900564 | 10.1021/ml300277t | No relevant target | 1 |
| 24900564 | 10.1021/ml300277t | Unchecked | 1 |
| 24900564 | 10.1021/ml300277t | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine