Compound Detail
CHEMBL5558027
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C[C@@H](Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc(F)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL5558027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKRVKAWHBYVSDZ-GFCCVEGCSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
476.4
MW (Da)
3.59
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.0
Kd 1 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.0 | 6.0575 | 99.0 | 4 |
| Unchecked CHEMBL612545 | Kd | 6.86 | 6.86 | 138.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 99.0 | nM | 7.0 | Antimalarial activity against MMV006833 resistant Plasmodium falciparum 3D7 asse... | 38554474 |
| Unchecked | Kd | = | 138.0 | nM | 6.86 | Binding affinity to recombinant Plasmodium falciparum START1 assessed as dissoci... | 38554474 |
| Plasmodium falciparum | EC50 | = | 320.0 | nM | 6.5 | Antimalarial activity against asexual blood stage Plasmodium falciparum 3D7 asse... | 38554474 |
| Plasmodium falciparum | EC50 | = | 4300.0 | nM | 5.37 | Antimalarial activity against MMV006833 resistant Plasmodium falciparum 3D7 harb... | 38554474 |
| Plasmodium falciparum | EC50 | = | 4400.0 | nM | 5.36 | Antimalarial activity against MMV006833 resistant Plasmodium falciparum 3D7 harb... | 38554474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38554474 | 10.1016/j.ejmech.2024.116354 | Plasmodium falciparum | 4 |
| 38554474 | 10.1016/j.ejmech.2024.116354 | Unchecked | 3 |
| 38554474 | 10.1016/j.ejmech.2024.116354 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine