Compound Detail
CHEMBL4863130
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C[C@H]1[C@@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCCOC(=O)CN)CC[C@@H]43)C2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL4863130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVRFTNLGRXTOHZ-SHWMXOFRSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
702.0
MW (Da)
7.13
ALogP
9
HBA
2
HBD
118.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.77
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 786-0 | IC50 | = | 170.0 | nM | 6.77 | Anticancer activity against human 786-0 cells assessed as inhibition of cell pro... | 34399390 |
| HepG2 | IC50 | = | 1680.0 | nM | 5.78 | Anticancer activity against human HepG2 cells assessed as inhibition of cell pro... | 34399390 |
| H322 | IC50 | = | 2790.0 | nM | 5.55 | Anticancer activity against human H322 cells assessed as inhibition of cell prol... | 34399390 |
| HeLa | IC50 | = | 7940.0 | nM | 5.1 | Anticancer activity against human HeLa cells assessed as inhibition of cell prol... | 34399390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34399390 | 10.1016/j.ejmech.2021.113754 | HeLa | 1 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | K562 | 1 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | HepG2 | 1 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | H322 | 1 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | 786-0 | 1 |
Data from ChEMBL 36 via Core Engine