Compound Detail
CHEMBL2437042
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CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)N[C@H](CO)CCO)n1C
Basic Information
| ChEMBL ID | CHEMBL2437042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBZOFKIKGIBNPK-BWDMCYIDSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
488.7
MW (Da)
3.70
ALogP
6
HBA
4
HBD
104.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.11
EC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
| HaCaT CHEMBL614392 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Vitamin D3 receptor CHEMBL1977 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 7.83 | nM | 8.11 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 24099996 |
| HaCaT | IC50 | = | 190.0 | nM | 6.72 | Cytotoxicity against human HaCaT cells after 48 hrs by MTT assay | 24099996 |
| Vitamin D3 receptor | EC50 | = | 200.0 | nM | 6.7 | 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 | Mus musculus | 3 |
| 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