Compound Detail
CHEMBL2437049
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CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)n1C
Basic Information
| ChEMBL ID | CHEMBL2437049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLMYLSYQAWKDES-IBGZPJMESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
4.09
ALogP
6
HBA
3
HBD
134.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.39
IC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Vitamin D3 receptor CHEMBL1977 | EC50 | 6.39 | 6.39 | 410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 160.0 | nM | 6.8 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 24099996 |
| Vitamin D3 receptor | EC50 | = | 410.0 | nM | 6.39 | Agonist activity at VDR in human HL60 cells assessed as induction of cell differ... | 24099996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24099996 | 10.1016/j.ejmech.2013.09.015 | MCF7 | 1 |
| 24099996 | 10.1016/j.ejmech.2013.09.015 | HaCaT | 1 |
| 24099996 | 10.1016/j.ejmech.2013.09.015 | Vitamin D3 receptor | 1 |
Data from ChEMBL 36 via Core Engine