Compound Detail
CHEMBL426564
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Basic Information
| ChEMBL ID | CHEMBL426564 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPDPWQKTWXAOSS-QQTULTPQSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
2.20
ALogP
5
HBA
2
HBD
103.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.39
EC50 2 meas. best 4.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Falcipain 2 CHEMBL5800 | IC50 | 4.39 | 4.39 | 40900.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 4.25 | 4.235 | 56300.0 | 2 |
| Cysteine protease falcipain-3 CHEMBL4510 | IC50 | 4.21 | 4.21 | 62200.0 | 1 |
| Cysteine protease CHEMBL4751 | IC50 | 4.2 | 4.2 | 62600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Falcipain 2 | IC50 | = | 40900.0 | nM | 4.39 | Inhibition of Plasmodium falciparum recombinant falcipain-2 | 15588096 |
| Plasmodium falciparum | EC50 | = | 56300.0 | nM | 4.25 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 a... | 15588096 |
| Plasmodium falciparum | EC50 | = | 59600.0 | nM | 4.22 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a... | 15588096 |
| Cysteine protease falcipain-3 | IC50 | = | 62200.0 | nM | 4.21 | Inhibition of Plasmodium falciparum recombinant falcipain-3 | 15588096 |
| Cysteine protease | IC50 | = | 62600.0 | nM | 4.2 | Inhibition of Leishmania donovani cysteine protease | 15588096 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15588096 | 10.1021/jm0493717 | Plasmodium falciparum | 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 | Leishmania donovani | 1 |
| 15588096 | 10.1021/jm0493717 | Vero | 1 |
Data from ChEMBL 36 via Core Engine