Compound Detail
CHEMBL5437384
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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF
Basic Information
| ChEMBL ID | CHEMBL5437384 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFTWUKFUYPTDLA-PMACEKPBSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
1.81
ALogP
5
HBA
5
HBD
146.4
PSA (Ų)
0.17
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Falcipain 2 CHEMBL5800 | IC50 | 9.44 | 9.44 | 0.4 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.19 | 7.1425 | 64.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Falcipain 2 | IC50 | = | 0.36 | nM | 9.44 | Inhibition of Plasmodium falciparum trophozite extracts FP-2 | 36996716 |
| Plasmodium falciparum | IC50 | = | 64.0 | nM | 7.19 | Antiplasmodial activity against Plasmodium falciparum D6 | 36996716 |
| Plasmodium falciparum | IC50 | = | 64.0 | nM | 7.19 | Antiplasmodial activity against Plasmodium falciparum W2 | 36996716 |
| Plasmodium falciparum | IC50 | = | 64.0 | nM | 7.19 | Antiplasmodial activity against Plasmodium falciparum FCR3 | 36996716 |
| Plasmodium falciparum | IC50 | = | 100.0 | nM | 7.0 | Antiplasmodial activity against Plasmodium falciparum HB3 | 36996716 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36996716 | 10.1016/j.ejmech.2023.115299 | Plasmodium falciparum | 5 |
| 36996716 | 10.1016/j.ejmech.2023.115299 | Falcipain 2 | 1 |
Data from ChEMBL 36 via Core Engine