Compound Detail
CHEMBL5559957
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CCn1cc(C(=O)O)c2ccc(N3CCC4(CC3)CC(COCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc21
Basic Information
| ChEMBL ID | CHEMBL5559957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAVVVIKOYIGEEX-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
608.6
MW (Da)
8.41
ALogP
6
HBA
1
HBD
80.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 10.0 | 8.28 | 0.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 57.36 | ng.hr.mL-1 | Mus musculus |
| F | 3.9 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 0.1 | nM | 10.0 | Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected ... | 38547240 |
| Bile acid receptor | EC50 | = | 274.3 | nM | 6.56 | 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 | ADMET | 12 |
| 38547240 | 10.1021/acs.jmedchem.3c02304 | Bile acid receptor | 3 |
Data from ChEMBL 36 via Core Engine