Compound Detail
CHEMBL567578
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CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H]([C@]6(C)CO6)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL567578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRWOSRKGAAZBDW-YJNGONBZSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
472.7
MW (Da)
6.30
ALogP
3
HBA
2
HBD
70.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.16
IC50 1 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.39 | 5.39 | 4080.0 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 5.16 | 5.16 | 6910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 4080.0 | nM | 5.39 | Antiproliferative activity against human MDA-MB-231 cells after 3 days by MTT as... | 19691293 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 6910.0 | nM | 5.16 | Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporte... | 19911773 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19911773 | 10.1021/jm900872z | G-protein coupled bile acid receptor 1 | 2 |
| 19911773 | 10.1021/jm900872z | Bile acid receptor | 1 |
| 19691293 | 10.1021/np900312u | MDA-MB-231 | 1 |
| 19691293 | 10.1021/np900312u | SW948 | 1 |
| 19691293 | 10.1021/np900312u | HCT-116 | 1 |
| 19691293 | 10.1021/np900312u | DNA topoisomerase 1 | 1 |
| 19691293 | 10.1021/np900312u | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine