Compound Detail
CHEMBL389784
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COC(=O)[C@@H]1C(C(=O)OC(C)=O)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3
Basic Information
| ChEMBL ID | CHEMBL389784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEWKKVWKQCMIRA-FGZHOGPDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
484.5
MW (Da)
2.85
ALogP
10
HBA
0
HBD
115.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| P388 CHEMBL389 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against mouse P388 cells after 4 days | 17197187 |
| A549 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human A549 cells after 4 days | 17197187 |
| HT-29 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human HT29 cells after 4 days | 17197187 |
| NON-PROTEIN TARGET | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human MEL28 cells after 4 days | 17197187 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17197187 | 10.1016/j.bmc.2006.12.008 | P388 | 1 |
| 17197187 | 10.1016/j.bmc.2006.12.008 | A549 | 1 |
| 17197187 | 10.1016/j.bmc.2006.12.008 | HT-29 | 1 |
| 17197187 | 10.1016/j.bmc.2006.12.008 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine