Compound Detail
CHEMBL4096388
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CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL4096388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXGIQTGYEVOOOM-CATZNBOOSA-N |
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
4.50
ALogP
6
HBA
2
HBD
127.6
PSA (Ų)
0.24
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.61
IC50 3 meas. best 6.96
Ki 2 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Falcipain 2 CHEMBL5800 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.61 | 5.55 | 2480.0 | 2 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.56 | 5.56 | 2740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 0.9 | nM | 9.05 | Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in ... | 28763614 |
| Procathepsin L | Ki | = | 3.5 | nM | 8.46 | Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins... | 28763614 |
| Falcipain 2 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escheri... | 28763614 |
| Trypanosoma brucei brucei | EC50 | = | 2480.0 | nM | 5.61 | Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei 449... | 28763614 |
| Plasmodium falciparum | EC50 | = | 2740.0 | nM | 5.56 | Antiparasitic activity against Plasmodium falciparum W2 after 48 hrs by YOYO-1 p... | 28763614 |
| Trypanosoma brucei brucei | EC50 | = | 3230.0 | nM | 5.49 | 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 |
| 28763614 | 10.1021/acs.jmedchem.7b00405 | HeLa | 1 |
| 28763614 | 10.1021/acs.jmedchem.7b00405 | Unchecked | 1 |
| 36169610 | 10.1021/acs.jmedchem.2c01005 | Replicase polyprotein 1ab | 1 |
| 36549112 | 10.1016/j.ejmech.2022.115021 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine