Compound Detail
CHEMBL5418909
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CCCCCCCC(=O)OCOP(=O)(OCOC(=O)CCCCCCC)C(CCC(=O)N(C)O)c1ccc(Cl)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL5418909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBARSRPURVIRBH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
654.6
MW (Da)
8.61
ALogP
9
HBA
1
HBD
128.7
PSA (Ų)
0.03
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Acinetobacter baumannii CHEMBL614425 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 440.0 | nM | 6.36 | Antiplasmodial activity against asexual blood stage Plasmodium falciparum K1 ass... | 36399924 |
| Acinetobacter baumannii | IC50 | = | 11000.0 | nM | 4.96 | Antibacterial activity against Acinetobacter baumannii assessed as inhibition of... | 36399924 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36399924 | 10.1016/j.ejmech.2022.114924 | ADMET | 2 |
| 36399924 | 10.1016/j.ejmech.2022.114924 | Plasmodium falciparum | 1 |
| 36399924 | 10.1016/j.ejmech.2022.114924 | Mycobacterium tuberculosis | 1 |
| 36399924 | 10.1016/j.ejmech.2022.114924 | Acinetobacter baumannii | 1 |
| 36399924 | 10.1016/j.ejmech.2022.114924 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine