Compound Detail
CHEMBL4783777
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CC(C)C(=O)N1CCC(C[C@@H](c2nc3ccc(F)cc3n2C)N2C(=O)CN(c3ccc(Oc4ccc(F)cc4)cc3)C2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL4783777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAHREBQJKRLLGV-PMERELPUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
615.7
MW (Da)
6.44
ALogP
6
HBA
0
HBD
88.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | IC50 | 10.05 | 8.62 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | IC50 | = | 0.09 | nM | 10.05 | Antagonist activity against recombinant human FXR transfected in human HuH-7 cel... | 33738070 |
| Bile acid receptor | IC50 | = | 64.5 | nM | 7.19 | Antagonist activity at recombinant GST-tagged FXR LBD (unknown origin) assessed ... | 33738070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33738070 | 10.1021/acsmedchemlett.0c00640 | Bile acid receptor | 2 |
| 33738070 | 10.1021/acsmedchemlett.0c00640 | Huh-7 | 1 |
| 33738070 | 10.1021/acsmedchemlett.0c00640 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine