Compound Detail
CHEMBL4209566
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CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(CNc4ccccc4)O[C@H](C4=CCOC4=O)C[C@H]32)[C@]1(C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4209566 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNUKTMOEYRZKDO-VXNBVMBESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
725.9
MW (Da)
8.88
ALogP
7
HBA
1
HBD
83.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.54 | 4.54 | 29060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 29060.0 | nM | 4.54 | Cytotoxicity against rat ASK cells assessed as reduction in cell viability by SR... | 28755636 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28755636 | 10.1016/j.ejmech.2017.07.035 | MCF7 | 1 |
| 28755636 | 10.1016/j.ejmech.2017.07.035 | HT-29 | 1 |
| 28755636 | 10.1016/j.ejmech.2017.07.035 | KB | 1 |
| 28755636 | 10.1016/j.ejmech.2017.07.035 | P388 | 1 |
| 28755636 | 10.1016/j.ejmech.2017.07.035 | A549 | 1 |
| 28755636 | 10.1016/j.ejmech.2017.07.035 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine