Compound Detail
CHEMBL4848313
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C[C@H]1[C@@H](OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O[C@H]6O[C@@H]7O[C@]8(C)CC[C@H]9[C@H](C)CC[C@@H]([C@H]6C)[C@@]79OO8)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL4848313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLPDEXZDEVNIRQ-MGQYGAFLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
941.2
MW (Da)
9.35
ALogP
13
HBA
2
HBD
149.8
PSA (Ų)
0.14
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 786-0 CHEMBL613102 | IC50 | 5.78 | 5.78 | 1650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 786-0 | IC50 | = | 1650.0 | nM | 5.78 | Anticancer activity against human 786-0 cells assessed as inhibition of cell pro... | 34399390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34399390 | 10.1016/j.ejmech.2021.113754 | HeLa | 1 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | PC-3 | 1 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | Jurkat | 1 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | 786-0 | 1 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine