Compound Detail
CHEMBL4469961
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CCCCCc1ccc(N(C[C@@H]2CCC(=O)C(F)(F)C2)C(=O)Cc2ccc3ccccc3c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4469961 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMJQALLCPUGYQT-XMMPIXPASA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
7.15
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Plasmepsin 4 CHEMBL3988607 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 4.06 | 4.06 | 87000.0 | 1 |
| Cathepsin E CHEMBL3092 | IC50 | 4.06 | 4.06 | 87000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin II | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 | 31913032 |
| Plasmepsin 4 | IC50 | = | 57000.0 | nM | 4.24 | Inhibition of recombinant Plasmodium falciparum Plasmepsin 4 | 31913032 |
| Cathepsin D | IC50 | = | 87000.0 | nM | 4.06 | Inhibition of human cathepsin D | 31913032 |
| Cathepsin E | IC50 | = | 87000.0 | nM | 4.06 | 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 | 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