Compound Detail
CHEMBL4850572
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CCOP(=O)(/C=C/[C@@H](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 | CHEMBL4850572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOIXVDMTFRVKPR-UWLDERFPSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
2
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 1 meas. best 8.98
IC50 1 meas. best 5.45
Ki 1 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.98 | 8.98 | 1.0 | 1 |
| Cysteine protease falcipain-2 CHEMBL5801 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
| Cysteine protease falcipain-2 CHEMBL5801 | IC50 | 5.45 | 5.45 | 3530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 1.04 | nM | 8.98 | Antimalarial activity against Plasmodium falciparum 3D7 assessed as parasite gro... | 33901900 |
| Cysteine protease falcipain-2 | Ki | = | 2600.0 | nM | 5.58 | Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escheri... | 33901900 |
| Cysteine protease falcipain-2 | IC50 | = | 3530.0 | nM | 5.45 | 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 | Cysteine protease falcipain-2 | 2 |
| 33901900 | 10.1016/j.ejmech.2021.113454 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine