Compound Detail
CHEMBL4556003
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CCCCCc1ccc(S(=O)(=O)C2C3NC(CC3CNC3CCCC3)C2NCc2ccc3ccccc3c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4556003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFYSZVJXKDRKMX-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
559.8
MW (Da)
5.77
ALogP
5
HBA
3
HBD
70.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin 4 CHEMBL3988607 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Plasmepsin I CHEMBL4687 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Plasmepsin II CHEMBL4414 | IC50 | 6.97 | 6.97 | 107.0 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 5.7 | 5.7 | 1997.0 | 1 |
| Cathepsin E CHEMBL3092 | IC50 | 5.12 | 5.12 | 7547.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin 4 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of recombinant Plasmodium falciparum Plasmepsin 4 | 31913032 |
| Plasmepsin I | IC50 | = | 100.0 | nM | 7.0 | Inhibition of recombinant Plasmodium falciparum Plasmepsin 1 | 31913032 |
| Plasmepsin II | IC50 | = | 107.0 | nM | 6.97 | Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 | 31913032 |
| Cathepsin D | IC50 | = | 1997.0 | nM | 5.7 | Inhibition of human cathepsin D | 31913032 |
| Cathepsin E | IC50 | = | 7547.0 | nM | 5.12 | Inhibition of human cathepsin E | 31913032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31913032 | 10.1021/acs.jmedchem.9b01622 | Plasmepsin II | 1 |
| 31913032 | 10.1021/acs.jmedchem.9b01622 | Plasmepsin I | 1 |
| 31913032 | 10.1021/acs.jmedchem.9b01622 | Cathepsin D | 1 |
| 31913032 | 10.1021/acs.jmedchem.9b01622 | Plasmepsin 4 | 1 |
| 31913032 | 10.1021/acs.jmedchem.9b01622 | Cathepsin E | 1 |
Data from ChEMBL 36 via Core Engine