Compound Detail
CHEMBL383647
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)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N1[C@@H](C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL383647 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | XFYWHOCFLQPKMK-YVHASNINSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
621.7
MW (Da)
3.98
ALogP
8
HBA
1
HBD
131.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.4
IC50 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Falcipain 2 CHEMBL5800 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Rhodesain CHEMBL4188 | Ki | 6.3 | 6.3 | 500.0 | 2 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.96 | 4.96 | 10900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | Ki | = | 400.0 | nM | 6.4 | Inhibition of human cathepsin-L using Z-Phe-Arg-AMC as substrate by fluorometric... | 30029081 |
| Falcipain 2 | Ki | = | 400.0 | nM | 6.4 | Inhibition of Plasmodium falciparum falcipain 2 using Z-Phe-Arg-AMC as substrate... | 30029081 |
| Rhodesain | Ki | = | 500.0 | nM | 6.3 | Inhibition of Trypanosoma brucei rhodesiense rhodesain | 16516467 |
| Rhodesain | Ki | = | 500.0 | nM | 6.3 | Inhibition of Trypanosoma brucei rhodesiense rhodesain using Z-Phe-Arg-AMC as su... | 30029081 |
| Trypanosoma brucei brucei | IC50 | = | 10900.0 | nM | 4.96 | Trypanocidal activity against Trypanosoma brucei brucei after 48 hrs | 16516467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16516467 | 10.1016/j.bmcl.2006.02.026 | Trypanosoma brucei brucei | 2 |
| 16516467 | 10.1016/j.bmcl.2006.02.026 | J774 | 2 |
| 30029081 | 10.1016/j.ejmech.2018.07.012 | Leishmania major | 2 |
| 16516467 | 10.1016/j.bmcl.2006.02.026 | Rhodesain | 1 |
| 30029081 | 10.1016/j.ejmech.2018.07.012 | Procathepsin L | 1 |
| 30029081 | 10.1016/j.ejmech.2018.07.012 | Cathepsin B | 1 |
| 30029081 | 10.1016/j.ejmech.2018.07.012 | Unchecked | 1 |
| 30029081 | 10.1016/j.ejmech.2018.07.012 | Rhodesain | 1 |
| 30029081 | 10.1016/j.ejmech.2018.07.012 | Cruzipain | 1 |
| 30029081 | 10.1016/j.ejmech.2018.07.012 | Falcipain 2 | 1 |
Data from ChEMBL 36 via Core Engine