Compound Detail
CHEMBL378475
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O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(F)cc2)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
Basic Information
| ChEMBL ID | CHEMBL378475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTYSAECJEDWOSW-BBCCDPPWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
560.5
MW (Da)
2.38
ALogP
8
HBA
3
HBD
146.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Falcipain 2B CHEMBL3488 | IC50 | 4.92 | 4.92 | 11950.0 | 1 |
| Falcipain 2 CHEMBL5800 | IC50 | 4.79 | 4.79 | 16340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Falcipain 2B | IC50 | = | 11950.0 | nM | 4.92 | Inhibition of Plasmodium falciparum recombinant FP2B fused with maltose binding ... | 16722625 |
| Falcipain 2 | IC50 | = | 16340.0 | nM | 4.79 | Inhibition of Plasmodium falciparum recombinant FP2A 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