Compound Detail
CHEMBL114634
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CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL114634 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSYKJQOVAIGFCW-XEVVZDEMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
639.6
MW (Da)
3.80
ALogP
6
HBA
4
HBD
129.7
PSA (Ų)
0.18
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin I CHEMBL4687 | Ki | 8.27 | 8.27 | 5.4 | 1 |
| Plasmepsin II CHEMBL4414 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Cathepsin D CHEMBL2581 | Ki | 6.34 | 6.34 | 459.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin I | Ki | = | 5.4 | nM | 8.27 | In vitro inhibition of aspartic protease plasmepsin-1 (Plm) of Plasmodium falcip... | 15189032 |
| Plasmepsin II | Ki | = | 30.0 | nM | 7.52 | In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falci... | 15189032 |
| Cathepsin D | Ki | = | 459.0 | nM | 6.34 | In vitro inhibition of human liver cathepsin D. | 15189032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15189032 | 10.1021/jm031106i | Plasmepsin I | 1 |
| 15189032 | 10.1021/jm031106i | Plasmepsin II | 1 |
| 15189032 | 10.1021/jm031106i | Cathepsin D | 1 |
| 15189032 | 10.1021/jm031106i | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine