Compound Detail
CHEMBL219377
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CC1(C)CCC[C@@]2(C)C1CC[C@]1(CO)C2C[C@@H](O)[C@@]2(C)C1CC=C1CO[C@@H](O)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL219377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKVICYZLWZIYRA-PUNZARHASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
404.6
MW (Da)
3.89
ALogP
4
HBA
3
HBD
69.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | IC50 | 4.19 | 4.19 | 64500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | IC50 | = | 64500.0 | nM | 4.19 | Antagonist activity against FXR assessed as transactivation of luciferase report... | 16905319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16905319 | 10.1016/j.bmcl.2006.07.079 | Bile acid receptor | 1 |
| 16905319 | 10.1016/j.bmcl.2006.07.079 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine