Compound Detail
CHEMBL351939
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CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN1C(=O)NC(=O)[C@@H]1Cc1ccc(-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL351939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFSZPUOGGGSOHQ-YRCZKMHPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
633.8
MW (Da)
3.75
ALogP
6
HBA
4
HBD
140.7
PSA (Ų)
0.17
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | Ki | 6.03 | 6.03 | 928.0 | 1 |
| Plasmepsin I CHEMBL4687 | Ki | 5.69 | 5.69 | 2046.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin II | Ki | = | 928.0 | nM | 6.03 | Binding affinity for Plasmodium falciparum plasmepsin-2. | 12593654 |
| Plasmepsin I | Ki | = | 2046.0 | nM | 5.69 | Binding affinity for Plasmodium falciparum plasmepsin-1. | 12593654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12593654 | 10.1021/jm020951i | Plasmepsin I | 1 |
| 12593654 | 10.1021/jm020951i | Plasmepsin II | 1 |
| 12593654 | 10.1021/jm020951i | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine