Compound Detail
CHEMBL207117
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COc1ccc(NC(=O)OC[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)N[C@H]3CC(=O)OC3O)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL207117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VATKEWWEOBAUMS-ODCDIBDESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
572.6
MW (Da)
2.25
ALogP
9
HBA
3
HBD
155.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Falcipain 2 CHEMBL5800 | IC50 | 5.06 | 5.06 | 8790.0 | 1 |
| Falcipain 2B CHEMBL3488 | IC50 | 4.85 | 4.85 | 14010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Falcipain 2 | IC50 | = | 8790.0 | nM | 5.06 | Inhibition of Plasmodium falciparum recombinant FP2A fused with maltose binding ... | 16722625 |
| Falcipain 2B | IC50 | = | 14010.0 | nM | 4.85 | Inhibition of Plasmodium falciparum recombinant FP2B fused with maltose binding ... | 16722625 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16722625 | 10.1021/jm060405f | Falcipain 2 | 1 |
| 16722625 | 10.1021/jm060405f | Falcipain 2B | 1 |
| 16722625 | 10.1021/jm060405f | Caspase-1 | 1 |
| 16722625 | 10.1021/jm060405f | Caspase-2 | 1 |
| 16722625 | 10.1021/jm060405f | Caspase-3 | 1 |
| 16722625 | 10.1021/jm060405f | Caspase-4 | 1 |
| 16722625 | 10.1021/jm060405f | Caspase-5 | 1 |
| 16722625 | 10.1021/jm060405f | Caspase-6 | 1 |
| 16722625 | 10.1021/jm060405f | Caspase-7 | 1 |
| 16722625 | 10.1021/jm060405f | Caspase-8 | 1 |
| 16722625 | 10.1021/jm060405f | Caspase-9 | 1 |
Data from ChEMBL 36 via Core Engine