Compound Detail
CHEMBL224801
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL224801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGCZSTRPELYXMO-RNIAWFEPSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
3.98
ALogP
6
HBA
4
HBD
123.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.0
EC50 2 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Falcipain 2 CHEMBL5800 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cysteine protease falcipain-3 CHEMBL4510 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 4.46 | 4.425 | 34800.0 | 2 |
| Cysteine protease CHEMBL4751 | IC50 | 4.14 | 4.14 | 72000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Falcipain 2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of Plasmodium falciparum recombinant falcipain-2 | 15588096 |
| Cysteine protease falcipain-3 | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of Plasmodium falciparum recombinant falcipain-3 | 15588096 |
| Plasmodium falciparum | EC50 | = | 34800.0 | nM | 4.46 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 a... | 15588096 |
| Plasmodium falciparum | EC50 | = | 41000.0 | nM | 4.39 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a... | 15588096 |
| Cysteine protease | IC50 | = | 72000.0 | nM | 4.14 | Inhibition of Leishmania donovani cysteine protease | 15588096 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15588096 | 10.1021/jm0493717 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 15588096 | 10.1021/jm0493717 | Falcipain 2 | 1 |
| 15588096 | 10.1021/jm0493717 | Cysteine protease falcipain-3 | 1 |
| 15588096 | 10.1021/jm0493717 | Cysteine protease | 1 |
| 15588096 | 10.1021/jm0493717 | Vero | 1 |
| 15588096 | 10.1021/jm0493717 | Leishmania donovani | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine