Compound Detail
CHEMBL598494
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Basic Information
| ChEMBL ID | CHEMBL598494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEFQLFGGKVRQEC-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
2.27
ALogP
7
HBA
0
HBD
67.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.0
EC50 2 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.09 | 7.055 | 80.4 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.0 | 6.8567 | 100.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 80.4 | nM | 7.09 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Plasmodium falciparum | EC50 | = | 94.7 | nM | 7.02 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | IC50 | = | 100.0 | nM | 7.0 | Antimalarial activity: Asexual Blood Stage Plasmodium falciparum 3D7 IC50 (uM) | - |
| Plasmodium falciparum | IC50 | = | 150.0 | nM | 6.82 | Antimalarial activity: Asexual Blood Stage Plasmodium falciparum Dd2 IC50 (uM) | - |
| Plasmodium falciparum | IC50 | = | 180.0 | nM | 6.75 | Antimalarial activity: Asexual Blood Stage Plasmodium falciparum W2 IC50 (uM) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3832761 | Plasmodium falciparum | 4 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL3832761 | Plasmodium berghei | 2 |
| - | 10.6019/CHEMBL3832761 | HepG2 | 2 |
| - | 10.6019/CHEMBL3987221 | Porphobilinogen deaminase | 1 |
| - | 10.6019/CHEMBL4513149 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513149 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513149 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513149 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513149 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513149 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513149 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513101 | Naegleria gruberi | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| - | 10.6019/CHEMBL3987221 | Ferrochelatase, mitochondrial | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine