Compound Detail
CHEMBL4864551
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C[C@H]1[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCCOC(=O)c4cccnc4)CC[C@@H]23)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL4864551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKLKZVMYJGFWQG-RMLZPHKNSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
766.0
MW (Da)
7.85
ALogP
10
HBA
2
HBD
125.8
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 7.4
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 40.0 | nM | 7.4 | Anticancer activity against human K562 cells assessed as inhibition of cell prol... | 34399390 |
| HeLa | IC50 | = | 80.0 | nM | 7.1 | Anticancer activity against human HeLa cells assessed as inhibition of cell prol... | 34399390 |
| 786-0 | IC50 | = | 1120.0 | nM | 5.95 | Anticancer activity against human 786-0 cells assessed as inhibition of cell pro... | 34399390 |
| HepG2 | IC50 | = | 1510.0 | nM | 5.82 | Anticancer activity against human HepG2 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 | 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