Compound Detail
CHEMBL4586892
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CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4586892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTBBODWOBFLAOA-IOWSJCHKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
627.8
MW (Da)
6.20
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin 4 CHEMBL3988607 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin 4 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Le... | 30529637 |
| Cathepsin D | IC50 | = | 67.0 | nM | 7.17 | Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDA... | 30529637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30529637 | 10.1016/j.ejmech.2018.11.068 | Plasmepsin 4 | 1 |
| 30529637 | 10.1016/j.ejmech.2018.11.068 | Cathepsin D | 1 |
| 30529637 | 10.1016/j.ejmech.2018.11.068 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine