Compound Detail
CHEMBL5561445
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
Cn1cc(C(=O)O)c2ccc(N3CC4CC(COCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)CC4C3)cc21
Basic Information
| ChEMBL ID | CHEMBL5561445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDWGJXBHMPCANL-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
580.5
MW (Da)
7.39
ALogP
6
HBA
1
HBD
80.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 8.04 | 7.16 | 9.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 9.1 | nM | 8.04 | Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected ... | 38547240 |
| Bile acid receptor | EC50 | = | 522.2 | nM | 6.28 | Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by A... | 38547240 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38547240 | 10.1021/acs.jmedchem.3c02304 | Bile acid receptor | 3 |
Data from ChEMBL 36 via Core Engine