Compound Detail
CHEMBL4567720
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C[C@H](CC(=O)C[C@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O
Basic Information
| ChEMBL ID | CHEMBL4567720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTVGSCZIHGRVAV-YQKBFJOXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
4.34
ALogP
6
HBA
2
HBD
125.8
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 4.76 | 4.76 | 17300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 17300.0 | nM | 4.76 | Induction of apoptosis in human HeLa cells | 31035236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31035236 | 10.1016/j.ejmech.2019.04.039 | HeLa | 1 |
| 31035236 | 10.1016/j.ejmech.2019.04.039 | RAW264.7 | 1 |
| 31035236 | 10.1016/j.ejmech.2019.04.039 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine