Compound Detail
CHEMBL251695
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C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@H]5COC(=O)C5=CC[C@H]4[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL251695 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXWMXTKOJPFGPW-NFXGRNOLSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
402.6
MW (Da)
4.10
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.31 | 4.31 | 49400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | IC50 | = | 2400.0 | nM | 5.62 | Antagonist activity at human FXR expressed in monkey CV1 cells after 24 hrs by e... | 17988093 |
| ADMET | IC50 | = | 49400.0 | nM | 4.31 | 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 | 1 |
| 17988093 | 10.1021/np070024k | ADMET | 1 |
| 21341710 | 10.1021/np1006873 | Staphylococcus aureus | 1 |
| 21341710 | 10.1021/np1006873 | Bacillus subtilis | 1 |
| 21341710 | 10.1021/np1006873 | Micrococcus luteus | 1 |
| 21341710 | 10.1021/np1006873 | Salmonella typhimurium | 1 |
| 21341710 | 10.1021/np1006873 | Proteus vulgaris | 1 |
| 21341710 | 10.1021/np1006873 | Escherichia coli | 1 |
| 21341710 | 10.1021/np1006873 | K562 | 1 |
| 21341710 | 10.1021/np1006873 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine