Compound Detail
CHEMBL5411543
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CC(C)C[C@H](NC(=O)N1CCN(C)CC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5411543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNEPKVBKFJCPLE-ZXDVGYGBSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
3.46
ALogP
5
HBA
2
HBD
98.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 9.4 | 9.314 | 0.4 | 5 |
| Falcipain 2 CHEMBL5800 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 0.4 | nM | 9.4 | Antiplasmodial activity against Plasmodium falciparum Dd2 | 36996716 |
| Plasmodium falciparum | IC50 | = | 0.44 | nM | 9.36 | Antiplasmodial activity against Plasmodium falciparum HB3 | 36996716 |
| Plasmodium falciparum | IC50 | = | 0.45 | nM | 9.35 | Antiplasmodial activity against Plasmodium falciparum W2 | 36996716 |
| Plasmodium falciparum | IC50 | = | 0.58 | nM | 9.24 | Antiplasmodial activity against Plasmodium falciparum D6 | 36996716 |
| Plasmodium falciparum | IC50 | = | 0.6 | nM | 9.22 | Antiplasmodial activity against Plasmodium falciparum ItG | 36996716 |
| Falcipain 2 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of Plasmodium falciparum Itg2 trophozite extracts FP-2 using Z-phe-Ar... | 36996716 |
| Unchecked | IC50 | = | 200.0 | nM | 6.7 | Inhibition of Plasmodium vinckei extracts VP-2 using Z-phe-Arg-AMC as substrate ... | 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 |
| 36996716 | 10.1016/j.ejmech.2023.115299 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine