Compound Detail
CHEMBL3822994
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C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@](C)(O)C[C@@H](O)CC(C)C)C[C@@H](O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3822994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMDIGTZBNFTKRP-MWPQPVTGSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
432.6
MW (Da)
4.68
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.76
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 |
| Vitamin D3 receptor CHEMBL1977 | EC50 | 6.76 | 6.69 | 174.8 | 3 |
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 |
| Vitamin D3 receptor | EC50 | = | 174.8 | nM | 6.76 | Activation of VDR in human HaCaT cells expressing lentiviral VDRE-luciferase vec... | 27070779 |
| Vitamin D3 receptor | EC50 | = | 203.0 | nM | 6.69 | Activation of VDR in human Jurkat cells expressing lentiviral VDRE-luciferase ve... | 27070779 |
| Vitamin D3 receptor | EC50 | = | 241.4 | nM | 6.62 | Activation of VDR in human Caco2 cells expressing lentiviral VDRE-luciferase vec... | 27070779 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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