Compound Detail
CHEMBL3109548
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COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCN(C(=O)OC(C)(C)C)CC3)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3109548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOGWENXQKQHNGY-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
3.71
ALogP
6
HBA
2
HBD
104.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | IC50 | 8.7 | 8.63 | 2.0 | 2 |
| Plasmepsin 4 CHEMBL3988607 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Cathepsin E CHEMBL3092 | IC50 | 6.63 | 6.63 | 233.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.36 | 6.36 | 436.0 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.22 | 5.22 | 6010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin II | IC50 | = | 2.0 | nM | 8.7 | Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm ... | - |
| Plasmepsin II | IC50 | = | 2.76 | nM | 8.56 | Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm ... | - |
| Plasmepsin 4 | IC50 | = | 10.0 | nM | 8.0 | Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm ... | - |
| Cathepsin E | IC50 | = | 233.0 | nM | 6.63 | Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE... | - |
| Plasmodium falciparum | IC50 | = | 436.0 | nM | 6.36 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... | 24900778 |
| Cathepsin D | IC50 | = | 520.0 | nM | 6.28 | Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE... | - |
| Beta-secretase 1 | IC50 | = | 6010.0 | nM | 5.22 | Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900778 | 10.1021/ml400412x | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine