Compound Detail
CHEMBL3358128
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COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1C.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3358128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUDQKCSQNXKKSL-IJJRWSRZSA-N |
| Parent Compound | CHEMBL3558771 |
| Active Moiety | CHEMBL3558771 |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
577.8
MW (Da)
1.98
ALogP
7
HBA
3
HBD
137.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Falcipain 2 CHEMBL5800 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.05 | 6.785 | 89.3 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.54 | 6.54 | 292.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.85 | 4.85 | 14200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Falcipain 2 | IC50 | = | 6.78 | nM | 8.17 | Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubat... | 25412465 |
| Plasmodium falciparum | IC50 | = | 89.3 | nM | 7.05 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... | 25412465 |
| Unchecked | IC50 | = | 292.0 | nM | 6.54 | Inhibition of Plasmodium falciparum FP3 using Z-Phe-Arg-AMC as substrate incubat... | 25412465 |
| Plasmodium falciparum | IC50 | = | 302.0 | nM | 6.52 | Antiplasmodial activity against multidrug-resistant Plasmodium falciparum Dd2 in... | 25412465 |
| ADMET | IC50 | = | 14200.0 | nM | 4.85 | Cytotoxicity against HEK298 cells assessed as cell viability by AlamarBlue assay | 25412465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25412465 | 10.1021/jm501439w | Unchecked | 4 |
| 25412465 | 10.1021/jm501439w | Plasmodium falciparum | 3 |
| 25412465 | 10.1021/jm501439w | Falcipain 2 | 1 |
| 25412465 | 10.1021/jm501439w | ADMET | 1 |
| 25412465 | 10.1021/jm501439w | Procathepsin L | 1 |
Data from ChEMBL 36 via Core Engine