Compound Detail
CHEMBL4473157
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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](OC(C)=O)C[C@]32O)C1
Basic Information
| ChEMBL ID | CHEMBL4473157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSTMVALPBCTGDI-DQSREXPISA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
3.80
ALogP
6
HBA
1
HBD
82.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| Hep 3B2 CHEMBL4296437 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
| BJ CHEMBL614358 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.83 | 4.83 | 14800.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.68 | 4.68 | 21100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 5800.0 | nM | 5.24 | Antiproliferative activity against human CEM cells assessed as reduction in cell... | 31325787 |
| A2780 | IC50 | = | 5900.0 | nM | 5.23 | Antiproliferative activity against human A2780 cells assessed as reduction in ce... | 31325787 |
| Hep 3B2 | IC50 | = | 7700.0 | nM | 5.11 | Antiproliferative activity against human Hep3B cells assessed as reduction in ce... | 31325787 |
| BJ | IC50 | = | 7900.0 | nM | 5.1 | Cytotoxicity against human BJ cells assessed as reduction in cell viability afte... | 31325787 |
| HeLa | IC50 | = | 14800.0 | nM | 4.83 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 31325787 |
| MCF7 | IC50 | = | 21100.0 | nM | 4.68 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 31325787 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31325787 | 10.1016/j.ejmech.2019.07.028 | CCRF-CEM | 8 |
| 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