Compound Detail
CHEMBL4081250
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O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)OCc1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL4081250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVHVAWORYAADDV-UUIMEJOCSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
627.7
MW (Da)
5.54
ALogP
7
HBA
2
HBD
144.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.39
Ki 2 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 8.14 | 8.14 | 7.2 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 7.35 | 7.35 | 45.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.39 | 5.325 | 4070.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 7.2 | nM | 8.14 | Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in ... | 28763614 |
| Procathepsin L | Ki | = | 45.0 | nM | 7.35 | Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins... | 28763614 |
| Trypanosoma brucei brucei | EC50 | = | 4070.0 | nM | 5.39 | Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei 449... | 28763614 |
| Trypanosoma brucei brucei | EC50 | = | 5480.0 | nM | 5.26 | 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