Compound Detail
CHEMBL260735
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COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL260735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXZVCZUDUJEPPK-ULCLHEGSSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
390.6
MW (Da)
5.60
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.64
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.23
IC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 6.23 | 6.23 | 590.0 | 1 |
| Vitamin D3 receptor CHEMBL1977 | IC50 | 4.82 | 4.82 | 15100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 | EC50 | = | 590.0 | nM | 6.23 | Agonist activity at human TGR5 expressed in CHO cells by luciferase assay | 18307294 |
| Vitamin D3 receptor | IC50 | = | 15100.0 | nM | 4.82 | Antagonist activity against VP16 tagged-VDR-LBD (unknown origin) expressed in HE... | 26774929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26774929 | 10.1016/j.ejmech.2016.01.002 | Vitamin D3 receptor | 4 |
| 18307294 | 10.1021/jm7015864 | G-protein coupled bile acid receptor 1 | 2 |
| 21388808 | 10.1016/j.bmcl.2011.02.041 | Unchecked | 1 |
| 26774929 | 10.1016/j.ejmech.2016.01.002 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine