Compound Detail
CHEMBL562027
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CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@]21CO1
Basic Information
| ChEMBL ID | CHEMBL562027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPQYMIGPMNLYEE-NBQAVDCDSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
1.51
ALogP
6
HBA
0
HBD
76.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 5.81 | 5.81 | 1560.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 5.72 | 5.72 | 1920.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 1560.0 | nM | 5.81 | Cytotoxicity against human SKOV3 cells by SRB assay | 19637874 |
| MDA-MB-468 | IC50 | = | 1920.0 | nM | 5.72 | Cytotoxicity against human MDA-MB-468 cells by SRB assay | 19637874 |
| PC-3 | IC50 | = | 2700.0 | nM | 5.57 | Cytotoxicity against human PC3 cells by SRB assay | 19637874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19637874 | 10.1021/jm900342g | PC-3 | 1 |
| 19637874 | 10.1021/jm900342g | MDA-MB-468 | 1 |
| 19637874 | 10.1021/jm900342g | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine