Compound Detail
CHEMBL114278
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CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL114278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYOALEBGXHPTDB-LSQMVHIFSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
577.5
MW (Da)
2.97
ALogP
6
HBA
4
HBD
129.7
PSA (Ų)
0.24
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin I CHEMBL4687 | Ki | 8.09 | 8.09 | 8.1 | 2 |
| Plasmepsin II CHEMBL4414 | Ki | 7.17 | 7.17 | 68.0 | 2 |
| Cathepsin D CHEMBL2581 | Ki | 6.33 | 6.33 | 473.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin I | Ki | = | 8.1 | nM | 8.09 | In vitro inhibition of aspartic protease plasmepsin-1 (Plm) of Plasmodium falcip... | 15189032 |
| Plasmepsin I | Ki | = | 8.1 | nM | 8.09 | Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum | 15974592 |
| Plasmepsin II | Ki | = | 68.0 | nM | 7.17 | In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falci... | 15189032 |
| Plasmepsin II | Ki | = | 68.0 | nM | 7.17 | Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum | 15974592 |
| Cathepsin D | Ki | = | 473.0 | nM | 6.33 | In vitro inhibition of human liver cathepsin D. | 15189032 |
| Cathepsin D | Ki | = | 473.0 | nM | 6.33 | Inhibitory concentration against the human Cathepsin D | 15974592 |
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 |
| 15974592 | 10.1021/jm040884n | Plasmepsin I | 1 |
| 15974592 | 10.1021/jm040884n | Plasmepsin II | 1 |
| 15974592 | 10.1021/jm040884n | Cathepsin D | 1 |
| 15974592 | 10.1021/jm040884n | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine