Compound Detail
CHEMBL2331646
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Basic Information
| ChEMBL ID | CHEMBL2331646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXJNYBTXBRHAEU-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
395.5
MW (Da)
2.65
ALogP
5
HBA
2
HBD
101.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 8.6 | 7.7 | 2.5 | 2 |
| Unchecked CHEMBL612545 | EC50 | 8.22 | 7.445 | 6.0 | 2 |
| G-protein coupled bile acid receptor 1 CHEMBL1075223 | EC50 | 5.41 | 5.41 | 3930.0 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL1255150 | EC50 | 5.25 | 5.25 | 5620.0 | 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 | = | 2.5 | nM | 8.6 | Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO c... | 24900564 |
| Unchecked | EC50 | = | 6.0 | nM | 8.22 | Agonist activity at dog TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cel... | 24900564 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 158.0 | nM | 6.8 | Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assess... | 24900564 |
| Unchecked | EC50 | = | 213.0 | nM | 6.67 | Agonist activity at dog TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed... | 24900564 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 3930.0 | nM | 5.41 | Agonist activity at rat TGR5 expressed in deoxycycline-induced CHO cells assesse... | 24900564 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 5620.0 | nM | 5.25 | Agonist activity at mouse TGR5 expressed in deoxycycline-induced CHO cells asses... | 24900564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900564 | 10.1021/ml300277t | G-protein coupled bile acid receptor 1 | 4 |
| 24900564 | 10.1021/ml300277t | Unchecked | 2 |
| 24900564 | 10.1021/ml300277t | Liver microsomes | 2 |
| 24900564 | 10.1021/ml300277t | No relevant target | 1 |
| 24900564 | 10.1021/ml300277t | Liver | 1 |
| 24900564 | 10.1021/ml300277t | ADMET | 1 |
| 24900564 | 10.1021/ml300277t | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24900564 | 10.1021/ml300277t | Cytochrome P450 3A4 | 1 |
| 24900564 | 10.1021/ml300277t | Cytochrome P450 2C9 | 1 |
| 24900564 | 10.1021/ml300277t | Cytochrome P450 2D6 | 1 |
| 24900564 | 10.1021/ml300277t | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine