Compound Detail
CHEMBL4224896
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Nc1nc2cc(-c3ccccc3)cc(CC(=O)O)c2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
Basic Information
| ChEMBL ID | CHEMBL4224896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSMNBGWEFVUIAV-JTHBVZDNSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
4.19
ALogP
6
HBA
2
HBD
107.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Plasmepsin 4 CHEMBL3988607 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Plasmepsin I CHEMBL4687 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin II | IC50 | = | 400.0 | nM | 6.4 | Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Le... | 29636223 |
| Plasmepsin 4 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Le... | 29636223 |
| Plasmepsin I | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Le... | 29636223 |
| Cathepsin D | IC50 | = | 11000.0 | nM | 4.96 | 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 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