Compound Detail
CHEMBL4555241
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COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCC3CC3)cc(N3CCCCC3)c2)c1
Basic Information
| ChEMBL ID | CHEMBL4555241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPXZSPXKQLJMSO-SZAHLOSFSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
612.8
MW (Da)
5.05
ALogP
6
HBA
4
HBD
102.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.52
EC50 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.74 | 8.74 | 1.8 | 1 |
| Plasmepsin 4 CHEMBL3988607 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Plasmepsin II CHEMBL4414 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| Plasmepsin I CHEMBL4687 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 1.8 | nM | 8.74 | Antimalarial activity against blood stage form of Plasmodium falciparum 3D7 infe... | 30529637 |
| Plasmepsin 4 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Le... | 30529637 |
| Plasmepsin II | IC50 | = | 500.0 | nM | 6.3 | Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Le... | 30529637 |
| Cathepsin D | IC50 | = | 760.0 | nM | 6.12 | Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDA... | 30529637 |
| Plasmepsin I | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of Plasmodium falciparum plasmepsin 1 using DABCYL-Glu-Arg-Nle-Phe-Le... | 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 | Plasmodium falciparum | 1 |
| 30529637 | 10.1016/j.ejmech.2018.11.068 | Unchecked | 1 |
| 30529637 | 10.1016/j.ejmech.2018.11.068 | Plasmepsin I | 1 |
| 30529637 | 10.1016/j.ejmech.2018.11.068 | Plasmepsin II | 1 |
Data from ChEMBL 36 via Core Engine