Compound Detail
CHEMBL4128708
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COc1cc(CC/C=N/C2=C(C)C(=O)C=C(C(C)C)C2=O)cc2cc(-c3ccc4c(c3)OCO4)oc12
Basic Information
| ChEMBL ID | CHEMBL4128708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZGOQSPZOWYVOP-OOEWDAAOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
5.85
ALogP
7
HBA
0
HBD
87.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 5.92 | 5.92 | 1194.0 | 1 |
| ADR5000 cell line CHEMBL614266 | EC50 | 4.76 | 4.76 | 17450.0 | 1 |
| CCRF-CEM CHEMBL382 | EC50 | 4.36 | 4.36 | 43680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 1194.0 | nM | 5.92 | Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... | 29887512 |
| ADR5000 cell line | EC50 | = | 17450.0 | nM | 4.76 | Cytotoxicity against human CEM/ADR5000 cells over-expressing P-gp assessed as re... | 29887512 |
| CCRF-CEM | EC50 | = | 43680.0 | nM | 4.36 | Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... | 29887512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29887512 | 10.1016/j.bmc.2018.05.041 | ADR5000 cell line | 2 |
| 29887512 | 10.1016/j.bmc.2018.05.041 | CCRF-CEM | 1 |
| 29887512 | 10.1016/j.bmc.2018.05.041 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine