Compound Detail
CHEMBL2334376
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CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)c1
Basic Information
| ChEMBL ID | CHEMBL2334376 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHNXYKUQICQQIS-IOWSJCHKSA-N |
6
Targets
7
Activities
2
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
559.8
MW (Da)
5.18
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.21
EC50 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 9.52 | 9.52 | 0.3 | 1 |
| Plasmepsin X CHEMBL4523390 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Plasmepsin 4 CHEMBL3988607 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 5.94 | 5.94 | 1150.0 | 1 |
| Plasmepsin II CHEMBL4414 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Plasmepsin I CHEMBL4687 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 216.4 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 0.1067 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 0.3 | nM | 9.52 | Antimalarial activity against blood stage form of Plasmodium falciparum 3D7 infe... | 30529637 |
| Plasmepsin X | IC50 | = | 6.2 | nM | 8.21 | Inhibition of recombinant Plasmodium falciparum 3D7 PMX using DABCYLHSFIQEGKEE-E... | 37505188 |
| Plasmodium falciparum | IC50 | = | 25.0 | nM | 7.6 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 i... | 23260352 |
| Plasmepsin 4 | IC50 | = | 58.0 | nM | 7.24 | Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Le... | 30529637 |
| Cathepsin D | IC50 | = | 1150.0 | nM | 5.94 | Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDA... | 30529637 |
| Plasmepsin II | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Le... | 30529637 |
| Plasmepsin I | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of Plasmodium falciparum plasmepsin 1 using DABCYL-Glu-Arg-Nle-Phe-Le... | 30529637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37505188 | 10.1021/acs.jmedchem.3c00812 | ADMET | 3 |
| 23260352 | 10.1016/j.bmcl.2012.11.118 | Plasmodium falciparum | 2 |
| 30529637 | 10.1016/j.ejmech.2018.11.068 | Plasmepsin X | 2 |
| 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 |
| 37505188 | 10.1021/acs.jmedchem.3c00812 | Plasmepsin X | 1 |
| 37505188 | 10.1021/acs.jmedchem.3c00812 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine