Compound Detail
CHEMBL4100751
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COC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL4100751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMJYDAHUKTUSSP-WNVHQBAKSA-N |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
4.08
ALogP
7
HBA
2
HBD
136.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.77
EC50 1 meas. best 5.4
IC50 1 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 7.39 | 7.39 | 41.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.4 | 5.4 | 3970.0 | 1 |
| Falcipain 2 CHEMBL5800 | IC50 | 5.02 | 5.02 | 9630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 17.0 | nM | 7.77 | Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in ... | 28763614 |
| Procathepsin L | Ki | = | 41.0 | nM | 7.39 | Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins... | 28763614 |
| Plasmodium falciparum | EC50 | = | 3970.0 | nM | 5.4 | Antiparasitic activity against Plasmodium falciparum W2 after 48 hrs by YOYO-1 p... | 28763614 |
| Falcipain 2 | IC50 | = | 9630.0 | 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 | Plasmodium falciparum | 1 |
| 28763614 | 10.1021/acs.jmedchem.7b00405 | Falcipain 2 | 1 |
Data from ChEMBL 36 via Core Engine