Compound Detail
CHEMBL270311
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL270311 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVMCMMXFADJQKU-MMSVWBHPSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
376.6
MW (Da)
5.51
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.68
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 5.89 | 5.89 | 1300.0 | 2 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 4.84 | 4.84 | 14500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 1300.0 | nM | 5.89 | Binding affinity for human Farnesoid X receptor in FRET assay | 15317466 |
| Bile acid receptor | EC50 | = | 1300.0 | nM | 5.89 | Agonist activity at human FXR assessed as recruitment of SRC1 peptide by TR-FRET... | 29259742 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 14500.0 | nM | 4.84 | Agonist activity at human TGR5 expressed in CHO cells by luciferase assay | 18307294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15317466 | 10.1021/jm049904b | Bile acid receptor | 2 |
| 18307294 | 10.1021/jm7015864 | G-protein coupled bile acid receptor 1 | 2 |
| 29259742 | 10.1021/acsmedchemlett.7b00318 | Bile acid receptor | 2 |
| 25247751 | 10.1021/jm501273r | Bile acid receptor | 1 |
| 25247751 | 10.1021/jm501273r | G-protein coupled bile acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine