Compound Detail
CHEMBL3824029
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C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@@](C)(O)C[C@@H](O)CC(C)C
Basic Information
| ChEMBL ID | CHEMBL3824029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFGAVEWICNHWDW-CQKDPTPJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
416.6
MW (Da)
5.70
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 11.0 | 11.0 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 0.01 | nM | 11.0 | Growth inhibition of human SK-MEL-188 cells measured after 48 hrs by MTS/PMS ass... | 27070779 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27070779 | 10.1021/acs.jmedchem.6b00182 | 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial | 3 |
| 27070779 | 10.1021/acs.jmedchem.6b00182 | Vitamin D3 receptor | 3 |
| 27070779 | 10.1021/acs.jmedchem.6b00182 | NON-PROTEIN TARGET | 2 |
| 27070779 | 10.1021/acs.jmedchem.6b00182 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine