Compound Detail
CHEMBL3747246
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Basic Information
| ChEMBL ID | CHEMBL3747246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOLNVBLQDIWRSG-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
467.6
MW (Da)
5.89
ALogP
5
HBA
1
HBD
60.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.62
EC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL1977 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.62 | 4.62 | 23700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.42 | 4.42 | 38200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | EC50 | = | 200.0 | nM | 6.7 | Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as inducti... | 26562542 |
| ADMET | IC50 | = | 23700.0 | nM | 4.62 | Cytotoxicity against human L02 cells after 48 hrs by MTT assay | 26562542 |
| NON-PROTEIN TARGET | IC50 | = | 38200.0 | nM | 4.42 | Antipoliferative activity against human PC3 cells after 48 hrs by MTT assay | 26562542 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26562542 | 10.1016/j.ejmech.2015.10.042 | NON-PROTEIN TARGET | 2 |
| 26562542 | 10.1016/j.ejmech.2015.10.042 | Vitamin D3 receptor | 1 |
| 26562542 | 10.1016/j.ejmech.2015.10.042 | MCF7 | 1 |
| 26562542 | 10.1016/j.ejmech.2015.10.042 | HepG2 | 1 |
| 26562542 | 10.1016/j.ejmech.2015.10.042 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine