Compound Detail
CHEMBL1233569
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CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(CC(=O)OC)cc3)cc2)C2CCN(Cc3ncc[nH]3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL1233569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJVQUUYZGJWBPW-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
592.8
MW (Da)
6.83
ALogP
5
HBA
1
HBD
78.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Plasmepsin I CHEMBL4687 | IC50 | 6.18 | 6.18 | 655.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.46 | 5.46 | 3494.0 | 1 |
| Plasmepsin 4 CHEMBL3988607 | IC50 | 4.97 | 4.97 | 10591.0 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 4.69 | 4.69 | 20362.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin II | IC50 | = | 34.0 | nM | 7.47 | Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 | 31913032 |
| Plasmepsin I | IC50 | = | 655.0 | nM | 6.18 | Inhibition of recombinant Plasmodium falciparum Plasmepsin 1 | 31913032 |
| Plasmodium falciparum | IC50 | = | 3494.0 | nM | 5.46 | Antimalarial activity against Plasmodium falciparum K1 | 31913032 |
| Plasmepsin 4 | IC50 | = | 10591.0 | nM | 4.97 | Inhibition of recombinant Plasmodium falciparum Plasmepsin 4 | 31913032 |
| Cathepsin D | IC50 | = | 20362.0 | nM | 4.69 | Inhibition of human cathepsin D | 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 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine