Compound Detail
CHEMBL162898
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CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL162898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWSGGJCLZRKYQH-FWEHEUNISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
679.7
MW (Da)
1.84
ALogP
9
HBA
5
HBD
189.8
PSA (Ų)
0.11
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin I CHEMBL4687 | Ki | 6.33 | 6.33 | 469.0 | 1 |
| Cathepsin D CHEMBL2581 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin I | Ki | = | 469.0 | nM | 6.33 | Binding affinity for Plasmodium falciparum plasmepsin-1. | 12593654 |
| Cathepsin D | Ki | = | 1700.0 | nM | 5.77 | In vitro binding affinity for human cathepsin D. | 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 |
Data from ChEMBL 36 via Core Engine