Compound Detail
CHEMBL4857754
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CCOP(=O)(/C=C/C(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@@H](O[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)CN1C(=O)OCc1ccccc1)c1ccccc1)OCC
Basic Information
| ChEMBL ID | CHEMBL4857754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOIXVDMTFRVKPR-CQKDAFNJSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
896.0
MW (Da)
8.16
ALogP
12
HBA
2
HBD
169.4
PSA (Ų)
0.12
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.92
IC50 1 meas. best 5.12
Ki 1 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.92 | 8.59 | 1.2 | 3 |
| A549 CHEMBL392 | EC50 | 5.89 | 5.89 | 1280.0 | 1 |
| Cysteine protease falcipain-2 CHEMBL5801 | Ki | 5.34 | 5.34 | 4540.0 | 1 |
| Cysteine protease falcipain-2 CHEMBL5801 | IC50 | 5.12 | 5.12 | 7670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 1.2 | nM | 8.92 | Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium... | 33901900 |
| Plasmodium falciparum | EC50 | = | 2.57 | nM | 8.59 | Antimalarial activity against Plasmodium falciparum 3D7 assessed as parasite gro... | 33901900 |
| Plasmodium falciparum | EC50 | = | 5.5 | nM | 8.26 | Antimalarial activity against chloroquine, pyrimethamine and mefloquine-resistan... | 33901900 |
| A549 | EC50 | = | 1280.0 | nM | 5.89 | Cytotoxicity against human A549 cells assessed as reduction in cell viability me... | 33901900 |
| Cysteine protease falcipain-2 | Ki | = | 4540.0 | nM | 5.34 | Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escheri... | 33901900 |
| Cysteine protease falcipain-2 | IC50 | = | 7670.0 | nM | 5.12 | Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escheri... | 33901900 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33901900 | 10.1016/j.ejmech.2021.113454 | Plasmodium falciparum | 8 |
| 33901900 | 10.1016/j.ejmech.2021.113454 | Plasmodium berghei | 4 |
| 33901900 | 10.1016/j.ejmech.2021.113454 | Cysteine protease falcipain-2 | 2 |
| 33901900 | 10.1016/j.ejmech.2021.113454 | ADMET | 2 |
| 33901900 | 10.1016/j.ejmech.2021.113454 | A549 | 1 |
| 33901900 | 10.1016/j.ejmech.2021.113454 | Heme ligase | 1 |
| 33901900 | 10.1016/j.ejmech.2021.113454 | Cytochrome P450 | 1 |
Data from ChEMBL 36 via Core Engine