Compound Detail
CHEMBL217417
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C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4CCC)CC[C@@H]23)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL217417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANMDQTCGJNGDBJ-DHKKCYMHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
542.8
MW (Da)
5.43
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL1977 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | IC50 | = | 6.3 | nM | 8.2 | Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell di... | 17125259 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17125259 | 10.1021/jm060797q | Vitamin D3 receptor | 3 |
Data from ChEMBL 36 via Core Engine