Compound Detail
CHEMBL3763900
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Nc1nc2cc(-c3ccc(CCCCCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
Basic Information
| ChEMBL ID | CHEMBL3763900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAQLKKAYTCZUKU-AFPLUKJUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
7.52
ALogP
5
HBA
1
HBD
70.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Plasmepsin II CHEMBL4414 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Plasmepsin I CHEMBL4687 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 4.28 | 4.28 | 52000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of Plasmodium falciparum plasmepsin 4 preincubated for 30 mins follow... | 26670264 |
| Plasmepsin II | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins follow... | 26670264 |
| Plasmepsin I | IC50 | = | 36000.0 | nM | 4.44 | Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins follow... | 26670264 |
| Cathepsin D | IC50 | = | 52000.0 | nM | 4.28 | Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-... | 26670264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26670264 | 10.1021/acs.jmedchem.5b01558 | Plasmepsin II | 1 |
| 26670264 | 10.1021/acs.jmedchem.5b01558 | Unchecked | 1 |
| 26670264 | 10.1021/acs.jmedchem.5b01558 | Plasmepsin I | 1 |
| 26670264 | 10.1021/acs.jmedchem.5b01558 | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine