Compound Detail
CHEMBL112598
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL112598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXHNYZQKWOKULQ-QPGFMSSHSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
705.6
MW (Da)
1.57
ALogP
8
HBA
6
HBD
201.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.3
IC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | Ki | 9.3 | 8.8733 | 0.5 | 3 |
| Plasmepsin I CHEMBL4687 | Ki | 9.3 | 9.3 | 0.5 | 2 |
| Cathepsin D CHEMBL2581 | Ki | 8.31 | 8.31 | 4.9 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin I | Ki | = | 0.5 | nM | 9.3 | In vitro inhibition of aspartic protease plasmepsin-1 (Plm) of Plasmodium falcip... | 15189032 |
| Plasmepsin I | Ki | = | 0.5 | nM | 9.3 | Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum | 15974592 |
| Plasmepsin II | Ki | = | 0.5 | nM | 9.3 | Inhibition of Plasmodium falciparum plasmepsin-2 | 20438064 |
| Plasmepsin II | Ki | = | 2.2 | nM | 8.66 | In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falci... | 15189032 |
| Plasmepsin II | Ki | = | 2.2 | nM | 8.66 | Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum | 15974592 |
| Cathepsin D | Ki | = | 4.9 | nM | 8.31 | In vitro inhibition of human liver cathepsin D. | 15189032 |
| Cathepsin D | Ki | = | 4.9 | nM | 8.31 | Inhibitory concentration against the human Cathepsin D | 15974592 |
| Plasmodium falciparum | IC50 | = | 5000.0 | nM | 5.3 | Antiplasmodial activity against Plasmodium falciparum 3D7 trophozoites infected ... | 20438064 |
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 |
| 20438064 | 10.1021/jm100233b | Plasmodium falciparum | 1 |
| 20438064 | 10.1021/jm100233b | Plasmepsin II | 1 |
Data from ChEMBL 36 via Core Engine