Compound Detail
CHEMBL4857262
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CCOP(=O)(/C=C/[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1)c1ccccc1)OCC
Basic Information
| ChEMBL ID | CHEMBL4857262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NICUQVPQDBOIPE-UPHPAZROSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
870.0
MW (Da)
7.67
ALogP
12
HBA
3
HBD
178.2
PSA (Ų)
0.09
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.96
IC50 1 meas. best 5.47
Ki 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.96 | 7.96 | 10.9 | 1 |
| Cysteine protease falcipain-2 CHEMBL5801 | Ki | 5.6 | 5.6 | 2490.0 | 1 |
| Cysteine protease falcipain-2 CHEMBL5801 | IC50 | 5.47 | 5.47 | 3380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 10.9 | nM | 7.96 | Antimalarial activity against Plasmodium falciparum 3D7 assessed as parasite gro... | 33901900 |
| Cysteine protease falcipain-2 | Ki | = | 2490.0 | nM | 5.6 | Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escheri... | 33901900 |
| Cysteine protease falcipain-2 | IC50 | = | 3380.0 | nM | 5.47 | 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