Compound Detail
CHEMBL191130
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CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccc3c(c2)OCO3)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL191130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNEWNIQYPOVEAM-YZSMECEKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
746.9
MW (Da)
2.21
ALogP
10
HBA
6
HBD
220.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin I CHEMBL4687 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Cathepsin D CHEMBL2581 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Plasmepsin II CHEMBL4414 | Ki | 8.96 | 8.96 | 1.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin I | Ki | = | 0.4 | nM | 9.4 | Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum | 15974592 |
| Cathepsin D | Ki | = | 0.7 | nM | 9.15 | Inhibitory concentration against the human Cathepsin D | 15974592 |
| Plasmepsin II | Ki | = | 1.1 | nM | 8.96 | Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum | 15974592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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