Compound Detail
CHEMBL4228072
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Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)cc(CCC(=O)O)c2c(=O)n1CC1CCCO1
Basic Information
| ChEMBL ID | CHEMBL4228072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYJBZTCPVQPNGD-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
5.02
ALogP
6
HBA
2
HBD
107.4
PSA (Ų)
0.31
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin 4 CHEMBL3988607 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Plasmepsin II CHEMBL4414 | IC50 | 7.1 | 5.94 | 80.0 | 2 |
| Plasmepsin I CHEMBL4687 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin 4 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Le... | 29636223 |
| Plasmepsin II | IC50 | = | 80.0 | nM | 7.1 | Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Le... | 29636223 |
| Plasmepsin I | IC50 | = | 740.0 | nM | 6.13 | Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Le... | 29636223 |
| Cathepsin D | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDA... | 29636223 |
| Plasmepsin II | IC50 | = | 16700.0 | nM | 4.78 | Inhibition of Plasmodium falciparum 3D7 plasmepsin II | 35033884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29636223 | 10.1016/j.bmc.2018.04.012 | Plasmepsin 4 | 1 |
| 29636223 | 10.1016/j.bmc.2018.04.012 | Plasmepsin II | 1 |
| 29636223 | 10.1016/j.bmc.2018.04.012 | Plasmepsin I | 1 |
| 29636223 | 10.1016/j.bmc.2018.04.012 | Cathepsin D | 1 |
| 29636223 | 10.1016/j.bmc.2018.04.012 | No relevant target | 1 |
| 35033884 | 10.1016/j.bmc.2022.116614 | Plasmepsin II | 1 |
| 35033884 | 10.1016/j.bmc.2022.116614 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine