Compound Detail
CHEMBL4580614
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CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(OC)cc3)cc2)C2CCN(CCC(C)C)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4580614 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGRDACPMBHDXJD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
540.8
MW (Da)
8.25
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin II | IC50 | = | 8.0 | nM | 8.1 | Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 by FRET assay | 31913032 |
| Cathepsin D | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of human cathepsin D | 31913032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31913032 | 10.1021/acs.jmedchem.9b01622 | Cathepsin D | 1 |
| 31913032 | 10.1021/acs.jmedchem.9b01622 | Plasmepsin II | 1 |
Data from ChEMBL 36 via Core Engine