Compound Detail
CHEMBL4565716
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CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@@H](O)C[C@]32O)C1
Basic Information
| ChEMBL ID | CHEMBL4565716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOKFBOQWWOSYEA-GLPFISCBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
404.6
MW (Da)
3.23
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 4.85 | 4.85 | 14100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 14100.0 | nM | 4.85 | Antiproliferative activity against human CEM cells assessed as reduction in cell... | 31325787 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31325787 | 10.1016/j.ejmech.2019.07.028 | CCRF-CEM | 5 |
| 31325787 | 10.1016/j.ejmech.2019.07.028 | MCF7 | 1 |
| 31325787 | 10.1016/j.ejmech.2019.07.028 | HeLa | 1 |
| 31325787 | 10.1016/j.ejmech.2019.07.028 | A2780 | 1 |
| 31325787 | 10.1016/j.ejmech.2019.07.028 | Hep 3B2 | 1 |
| 31325787 | 10.1016/j.ejmech.2019.07.028 | BJ | 1 |
| 31325787 | 10.1016/j.ejmech.2019.07.028 | Sodium/potassium-transporting ATPase | 1 |
Data from ChEMBL 36 via Core Engine