Compound Detail
CHEMBL4082758
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COC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4082758 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHWTYMNVPRIKLZ-PDLUNHRISA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
4.37
ALogP
5
HBA
2
HBD
93.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.08
Ki 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.08 | 4.985 | 8280.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 2.0 | nM | 8.7 | Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in ... | 28763614 |
| Procathepsin L | Ki | = | 27.0 | nM | 7.57 | Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins... | 28763614 |
| Trypanosoma brucei brucei | EC50 | = | 8280.0 | nM | 5.08 | Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei 449... | 28763614 |
| Trypanosoma brucei brucei | EC50 | = | 12900.0 | nM | 4.89 | Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei 449... | 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