Compound Detail
CHEMBL113876
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CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1ccc2c(c1)OCO2)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL113876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVCCDQIRXNWJTO-ZMVGRULKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
649.5
MW (Da)
1.76
ALogP
8
HBA
5
HBD
178.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin I CHEMBL4687 | Ki | 7.54 | 7.54 | 29.0 | 1 |
| Plasmepsin II CHEMBL4414 | Ki | 6.88 | 6.88 | 131.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin I | Ki | = | 29.0 | nM | 7.54 | In vitro inhibition of aspartic protease plasmepsin-1 (Plm) of Plasmodium falcip... | 15189032 |
| Plasmepsin II | Ki | = | 131.0 | nM | 6.88 | In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falci... | 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