Compound Detail
CHEMBL4071273
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CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)/C(=N\OCc4cn(-c5cc(Cl)c(Cl)cc5Cl)nn4)[C@H]4O[C@]43[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL4071273 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYQLMBPSUOPXKP-KTZNPFEGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
742.1
MW (Da)
8.17
ALogP
10
HBA
0
HBD
121.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 2300.0 | nM | 5.64 | Anti-plasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7... | 28419927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28419927 | 10.1016/j.ejmech.2017.04.016 | Plasmodium falciparum | 2 |
| 28419927 | 10.1016/j.ejmech.2017.04.016 | SiHa | 1 |
| 28419927 | 10.1016/j.ejmech.2017.04.016 | PANC-1 | 1 |
| 28419927 | 10.1016/j.ejmech.2017.04.016 | MDA-MB-231 | 1 |
| 28419927 | 10.1016/j.ejmech.2017.04.016 | IMR-32 | 1 |
Data from ChEMBL 36 via Core Engine