Compound Detail
CHEMBL4072275
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CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4072275 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPZYKVPDNKZFOP-ITAYUUBKSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
450.6
MW (Da)
4.59
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.5
Ki 2 meas. best 9.3
IC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Falcipain 2 CHEMBL5800 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.5 | 5.5 | 3160.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.5 | 5.46 | 3200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 0.5 | nM | 9.3 | Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in ... | 28763614 |
| Procathepsin L | Ki | = | 110.0 | nM | 6.96 | Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins... | 28763614 |
| Falcipain 2 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escheri... | 28763614 |
| Trypanosoma brucei brucei | EC50 | = | 3200.0 | nM | 5.5 | Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei 449... | 28763614 |
| Plasmodium falciparum | EC50 | = | 3160.0 | nM | 5.5 | Antiparasitic activity against Plasmodium falciparum W2 after 48 hrs by YOYO-1 p... | 28763614 |
| Trypanosoma brucei brucei | EC50 | = | 3850.0 | nM | 5.42 | 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 |
Data from ChEMBL 36 via Core Engine