Compound Detail
CHEMBL176845
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@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL176845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJCATVYOHCZSIZ-JEZWYNFKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
673.9
MW (Da)
4.68
ALogP
5
HBA
6
HBD
149.3
PSA (Ų)
0.08
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin I CHEMBL4687 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| Plasmepsin II CHEMBL4414 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Cathepsin D CHEMBL2581 | Ki | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin I | Ki | = | 2.6 | nM | 8.59 | Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falcipar... | 14695825 |
| Plasmepsin II | Ki | = | 11.0 | nM | 7.96 | Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falcipa... | 14695825 |
| Cathepsin D | Ki | = | 30.0 | nM | 7.52 | Inhibitory activity against human cathepsin D | 14695825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14695825 | 10.1021/jm030933g | Plasmepsin I | 1 |
| 14695825 | 10.1021/jm030933g | Plasmepsin II | 1 |
| 14695825 | 10.1021/jm030933g | Cathepsin D | 1 |
| 14695825 | 10.1021/jm030933g | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine