Compound Detail
CHEMBL4228400
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Basic Information
| ChEMBL ID | CHEMBL4228400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDELNVNPKHUFGK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
3.89
ALogP
6
HBA
1
HBD
83.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Plasmepsin 4 CHEMBL3988607 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Plasmepsin I CHEMBL4687 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin II | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Le... | 29636223 |
| Plasmepsin 4 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Le... | 29636223 |
| Plasmepsin I | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Le... | 29636223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Plasmepsin 4 | 1 |
| 29636223 | 10.1016/j.bmc.2018.04.012 | Plasmepsin II | 1 |
Data from ChEMBL 36 via Core Engine