Compound Detail
CHEMBL403885
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CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL403885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIKLCYAFOOBGEV-JYFHCDHNSA-N |
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
4.93
ALogP
5
HBA
3
HBD
79.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.78
Ki 2 meas. best 7.96
IC50 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL1977 | EC50 | 8.78 | 8.025 | 1.7 | 4 |
| Vitamin D3 receptor CHEMBL1977 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Androgen receptor CHEMBL3056 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Androgen receptor CHEMBL1871 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | EC50 | = | 1.66 | nM | 8.78 | Effect on VDR transcriptional activity in human osteosarcoma cells | 18054230 |
| Vitamin D3 receptor | EC50 | = | 9.9 | nM | 8.0 | Effect on VDR transcriptional activity in human osteosarcoma cells in presence o... | 18054230 |
| Vitamin D3 receptor | Ki | = | 11.0 | nM | 7.96 | Binding affinity to VDR receptor | 20888766 |
| Androgen receptor | IC50 | = | 13.0 | nM | 7.89 | Antiandrogen activity against androgen receptor in androgen-dependent mouse SC3 ... | 20888766 |
| Vitamin D3 receptor | EC50 | = | 21.1 | nM | 7.68 | Effect on VDR transcriptional activity in human Caco-2 cells in presence of 5% f... | 18054230 |
| Vitamin D3 receptor | EC50 | = | 23.0 | nM | 7.64 | Vitamin-D activity at VDR receptor in human HL60 cells assessed as induction of ... | 20888766 |
| Androgen receptor | Ki | = | 1100.0 | nM | 5.96 | Binding affinity to androgen receptor | 20888766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18054230 | 10.1016/j.bmcl.2007.11.007 | Vitamin D3 receptor | 4 |
| 20888766 | 10.1016/j.bmcl.2010.09.011 | Androgen receptor | 2 |
| 20888766 | 10.1016/j.bmcl.2010.09.011 | Vitamin D3 receptor | 2 |
Data from ChEMBL 36 via Core Engine