Compound Detail
CHEMBL269105
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CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3C(=O)O[C@@H](O)[C@@H]3[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL269105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLFJWLVMFJQJEU-VUZQMFHASA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
444.6
MW (Da)
5.01
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.58
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | IC50 | 4.22 | 4.22 | 60400.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.12 | 4.12 | 75100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | IC50 | = | 60400.0 | nM | 4.22 | Antagonist activity at human FXR expressed in monkey CV1 cells after 24 hrs by e... | 17988093 |
| ADMET | IC50 | = | 75100.0 | nM | 4.12 | Cytotoxicity against monkey CV1 cells after 24 hrs by MTT assay | 17988093 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17988093 | 10.1021/np070024k | Bile acid receptor | 2 |
| 19658408 | 10.1021/np900326a | Vero | 1 |
| 21341710 | 10.1021/np1006873 | Unchecked | 1 |
| 21341710 | 10.1021/np1006873 | K562 | 1 |
| 21341710 | 10.1021/np1006873 | Escherichia coli | 1 |
| 21341710 | 10.1021/np1006873 | Proteus vulgaris | 1 |
| 21341710 | 10.1021/np1006873 | Salmonella typhimurium | 1 |
| 21341710 | 10.1021/np1006873 | Micrococcus luteus | 1 |
| 21341710 | 10.1021/np1006873 | Bacillus subtilis | 1 |
| 21341710 | 10.1021/np1006873 | Staphylococcus aureus | 1 |
| 19658408 | 10.1021/np900326a | Mycobacterium intracellulare | 1 |
| 19658408 | 10.1021/np900326a | Staphylococcus aureus | 1 |
| 19658408 | 10.1021/np900326a | BT-549 | 1 |
| 19658408 | 10.1021/np900326a | SK-MEL | 1 |
| 19658408 | 10.1021/np900326a | SK-OV-3 | 1 |
| 9584401 | 10.1021/np970462z | P388 | 1 |
| 12662110 | 10.1021/np020497l | KB | 1 |
| 12662110 | 10.1021/np020497l | A549 | 1 |
| 12662110 | 10.1021/np020497l | HeLa | 1 |
| 12662110 | 10.1021/np020497l | L1210 | 1 |
Data from ChEMBL 36 via Core Engine