Compound Detail
CHEMBL4863326
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
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)CCCO)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 | CHEMBL4863326 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWGJTKXJFZXFHJ-DMMGNEKFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
644.9
MW (Da)
7.62
ALogP
7
HBA
2
HBD
86.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
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 |
|---|---|---|---|---|---|---|---|
| 786-0 | IC50 | = | 40.0 | nM | 7.4 | Anticancer activity against human 786-0 cells assessed as inhibition of cell pro... | 34399390 |
| HeLa | IC50 | = | 160.0 | nM | 6.8 | Anticancer activity against human HeLa cells assessed as inhibition of cell prol... | 34399390 |
| HepG2 | IC50 | = | 1290.0 | nM | 5.89 | Anticancer activity against human HepG2 cells assessed as inhibition of cell pro... | 34399390 |
| H322 | IC50 | = | 15140.0 | nM | 4.82 | Anticancer activity against human H322 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