Compound Detail
CHEMBL4227074
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CCCCCc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)c3c(=O)n(CC4CCCO4)c(N)nc3c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4227074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVOLQOLIKBYGFU-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
5.92
ALogP
6
HBA
2
HBD
107.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Plasmepsin 4 CHEMBL3988607 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Plasmepsin I CHEMBL4687 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin II | IC50 | = | 23.0 | nM | 7.64 | Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Le... | 29636223 |
| Plasmepsin 4 | IC50 | = | 45.0 | nM | 7.35 | Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Le... | 29636223 |
| Plasmepsin I | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Le... | 29636223 |
| Cathepsin D | IC50 | = | 29000.0 | nM | 4.54 | Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDA... | 29636223 |
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 |
Data from ChEMBL 36 via Core Engine