Compound Detail
CHEMBL197946
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CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL197946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBLVHHHWMJPSGY-UHFFFAOYSA-N |
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
480.7
MW (Da)
7.40
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.7
IC50 4 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP CHEMBL612518 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| HL-60 CHEMBL383 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| Vitamin D3 receptor CHEMBL1977 | EC50 | 7.4 | 6.815 | 40.0 | 2 |
| Androgen receptor CHEMBL3056 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.77 | 4.77 | 16900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | EC50 | = | 20.0 | nM | 7.7 | Growth inhibition of human LNCAP cells | 23462715 |
| HL-60 | EC50 | = | 30.0 | nM | 7.52 | Induction of monocytic cell differentiation in human HL60 cells | 23462715 |
| Vitamin D3 receptor | EC50 | = | 40.0 | nM | 7.4 | Agonist activity at VDR (unknown origin) by reporter gene assay | 23462715 |
| Vitamin D3 receptor | EC50 | = | 590.0 | nM | 6.23 | Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as inducti... | 26562542 |
| Androgen receptor | IC50 | = | 1900.0 | nM | 5.72 | Androgen antagonistic activity as inhibitory concentration against testosterone-... | 16019211 |
| ADMET | IC50 | = | 5100.0 | nM | 5.29 | Cytotoxicity against human L02 cells after 48 hrs by MTT assay | 26562542 |
| MCF7 | IC50 | = | 7800.0 | nM | 5.11 | Antipoliferative activity against human MCF7 cells after 48 hrs by MTT assay | 26562542 |
| NON-PROTEIN TARGET | IC50 | = | 16900.0 | nM | 4.77 | Antipoliferative activity against human Caco2 cells after 48 hrs by MTT assay | 26562542 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23462715 | 10.1016/j.bmc.2013.01.060 | Androgen receptor | 3 |
| 16019211 | 10.1016/j.bmcl.2005.06.044 | Androgen receptor | 2 |
| 23462715 | 10.1016/j.bmc.2013.01.060 | Vitamin D3 receptor | 2 |
| 26562542 | 10.1016/j.ejmech.2015.10.042 | NON-PROTEIN TARGET | 2 |
| 16019211 | 10.1016/j.bmcl.2005.06.044 | Vitamin D3 receptor | 1 |
| 16019211 | 10.1016/j.bmcl.2005.06.044 | Unchecked | 1 |
| 23462715 | 10.1016/j.bmc.2013.01.060 | Unchecked | 1 |
| 23462715 | 10.1016/j.bmc.2013.01.060 | LNCaP | 1 |
| 23462715 | 10.1016/j.bmc.2013.01.060 | HL-60 | 1 |
| 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 |
| 26562542 | 10.1016/j.ejmech.2015.10.042 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine