Compound Detail
CHEMBL5625072
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Basic Information
| ChEMBL ID | CHEMBL5625072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDBKHJYZPIUGNZ-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
444.0
MW (Da)
5.81
ALogP
4
HBA
1
HBD
39.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.97 | 5.93 | 1060.0 | 2 |
| Falcipain 2 CHEMBL5800 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| Falcipain-3 CHEMBL1250373 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1060.0 | nM | 5.97 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... | 37321109 |
| Plasmodium falciparum | IC50 | = | 1280.0 | nM | 5.89 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 inf... | 37321109 |
| Falcipain 2 | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincu... | 37321109 |
| Falcipain-3 | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of Plasmodium falciparum FP3 using Z-Leu-Arg-AMC as substrate preincu... | 37321109 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37321109 | 10.1016/j.ejmech.2023.115564 | Plasmodium falciparum | 3 |
| 37321109 | 10.1016/j.ejmech.2023.115564 | Falcipain 2 | 1 |
| 37321109 | 10.1016/j.ejmech.2023.115564 | Falcipain-3 | 1 |
| 37321109 | 10.1016/j.ejmech.2023.115564 | ADMET | 1 |
| 37321109 | 10.1016/j.ejmech.2023.115564 | Unchecked | 1 |
| 37321109 | 10.1016/j.ejmech.2023.115564 | Erythrocyte | 1 |
Data from ChEMBL 36 via Core Engine