Compound Detail
CHEMBL163104
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Cc1ccc(-c2ccc(C[C@H](NC[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)c3ccccn3)C(C)C)C(N)=O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL163104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEWUKDSOGFUGDE-CUPIEXAXSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
621.8
MW (Da)
3.59
ALogP
6
HBA
5
HBD
146.4
PSA (Ų)
0.14
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.94
IC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin I CHEMBL4687 | Ki | 6.94 | 6.94 | 115.0 | 1 |
| Plasmepsin II CHEMBL4414 | Ki | 6.92 | 6.92 | 121.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin I | Ki | = | 115.0 | nM | 6.94 | Binding affinity for Plasmodium falciparum plasmepsin-1. | 12593654 |
| Plasmepsin II | Ki | = | 121.0 | nM | 6.92 | Binding affinity for Plasmodium falciparum plasmepsin-2. | 12593654 |
| Plasmepsin II | Ki | = | 121.0 | nM | 6.92 | Inhibition of Plasmodium falciparum plasmepsin-2 | 20438064 |
| Plasmodium falciparum | IC50 | = | 5000.0 | nM | 5.3 | Antiplasmodial activity against Plasmodium falciparum 3D7 trophozoites infected ... | 20438064 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20438064 | 10.1021/jm100233b | Plasmodium falciparum | 2 |
| 12593654 | 10.1021/jm020951i | Plasmepsin I | 1 |
| 12593654 | 10.1021/jm020951i | Plasmepsin II | 1 |
| 12593654 | 10.1021/jm020951i | Cathepsin D | 1 |
| 12593654 | 10.1021/jm020951i | Plasmodium falciparum | 1 |
| 20438064 | 10.1021/jm100233b | Plasmepsin II | 1 |
Data from ChEMBL 36 via Core Engine