Compound Detail
CHEMBL4175075
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CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4175075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KILZIJKCZIGLFJ-HQIOABIXSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
664.9
MW (Da)
3.47
ALogP
10
HBA
5
HBD
155.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.65
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 2238.0 | nM | 5.65 | Cytotoxicity against human A549 cells assessed as reduction in cell viability af... | 28482219 |
| MCF7 | IC50 | = | 2931.0 | nM | 5.53 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 28482219 |
| HeLa | IC50 | = | 9710.0 | nM | 5.01 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability af... | 28482219 |
| DU-145 | IC50 | = | 11310.0 | nM | 4.95 | Cytotoxicity against human DU145 cells assessed as reduction in cell viability a... | 28482219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28482219 | 10.1016/j.ejmech.2017.04.065 | Spodoptera litura | 6 |
| 28482219 | 10.1016/j.ejmech.2017.04.065 | MCF7 | 1 |
| 28482219 | 10.1016/j.ejmech.2017.04.065 | DU-145 | 1 |
| 28482219 | 10.1016/j.ejmech.2017.04.065 | HEK293 | 1 |
| 28482219 | 10.1016/j.ejmech.2017.04.065 | A549 | 1 |
| 28482219 | 10.1016/j.ejmech.2017.04.065 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine