Compound Detail
CHEMBL163249
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CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL163249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZXMGPHRTJQLGQ-FWEHEUNISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
610.5
MW (Da)
2.37
ALogP
6
HBA
5
HBD
146.4
PSA (Ų)
0.19
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin I CHEMBL4687 | Ki | 7.01 | 7.01 | 98.0 | 1 |
| Plasmepsin II CHEMBL4414 | Ki | 6.27 | 6.27 | 540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin I | Ki | = | 98.0 | nM | 7.01 | Binding affinity for Plasmodium falciparum plasmepsin-1. | 12593654 |
| Plasmepsin II | Ki | = | 540.0 | nM | 6.27 | Binding affinity for Plasmodium falciparum plasmepsin-2. | 12593654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12593654 | 10.1021/jm020951i | Plasmepsin I | 1 |
| 12593654 | 10.1021/jm020951i | Plasmepsin II | 1 |
| 12593654 | 10.1021/jm020951i | Cathepsin D | 1 |
| 12593654 | 10.1021/jm020951i | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine