Compound Detail
CHEMBL4101714
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COC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4101714 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQNCNKMRDVOARP-HECZBFAXSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
4.17
ALogP
5
HBA
2
HBD
93.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.36
Ki 2 meas. best 8.12
IC50 1 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 8.12 | 8.12 | 7.5 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.36 | 5.36 | 4400.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.3 | 5.26 | 5020.0 | 2 |
| Falcipain 2 CHEMBL5800 | IC50 | 5.02 | 5.02 | 9530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 7.5 | nM | 8.12 | Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in ... | 28763614 |
| Procathepsin L | Ki | = | 40.0 | nM | 7.4 | Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins... | 28763614 |
| Plasmodium falciparum | EC50 | = | 4400.0 | nM | 5.36 | Antiparasitic activity against Plasmodium falciparum W2 after 48 hrs by YOYO-1 p... | 28763614 |
| Trypanosoma brucei brucei | EC50 | = | 5020.0 | nM | 5.3 | Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei 449... | 28763614 |
| Trypanosoma brucei brucei | EC50 | = | 6080.0 | nM | 5.22 | Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei 449... | 28763614 |
| Falcipain 2 | IC50 | = | 9530.0 | nM | 5.02 | Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escheri... | 28763614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28763614 | 10.1021/acs.jmedchem.7b00405 | Rhodesain | 3 |
| 28763614 | 10.1021/acs.jmedchem.7b00405 | Procathepsin L | 3 |
| 28763614 | 10.1021/acs.jmedchem.7b00405 | Trypanosoma brucei brucei | 2 |
| 28763614 | 10.1021/acs.jmedchem.7b00405 | Plasmodium falciparum | 1 |
| 28763614 | 10.1021/acs.jmedchem.7b00405 | Falcipain 2 | 1 |
Data from ChEMBL 36 via Core Engine