Compound Detail
CHEMBL112935
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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)Cc1cccs1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL112935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIVRWDQFTCJMDY-ZMVGRULKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
625.6
MW (Da)
2.03
ALogP
7
HBA
5
HBD
159.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin I CHEMBL4687 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Cathepsin D CHEMBL2581 | Ki | 7.46 | 7.46 | 35.0 | 1 |
| Plasmepsin II CHEMBL4414 | Ki | 6.46 | 6.46 | 348.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin I | Ki | = | 24.0 | nM | 7.62 | In vitro inhibition of aspartic protease plasmepsin-1 (Plm) of Plasmodium falcip... | 15189032 |
| Cathepsin D | Ki | = | 35.0 | nM | 7.46 | In vitro inhibition of human liver cathepsin D. | 15189032 |
| Plasmepsin II | Ki | = | 348.0 | nM | 6.46 | 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