Compound Detail
CHEMBL394752
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Basic Information
| ChEMBL ID | CHEMBL394752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUEISQYNCXVHTJ-UHFFFAOYSA-N |
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
150.2
MW (Da)
-0.36
ALogP
5
HBA
3
HBD
92.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.73
EC50 2 meas. best 6.52
Ki 2 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.52 | 6.35 | 302.9 | 2 |
| Unchecked CHEMBL612545 | Ki | 5.86 | 5.31 | 1380.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.73 | 4.6767 | 18770.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 302.9 | nM | 6.52 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Plasmodium falciparum | EC50 | = | 666.0 | nM | 6.18 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Unchecked | Ki | = | 1380.0 | nM | 5.86 | Displacement of [3H]adenine from adenine 1 receptor in rat brain cortical membra... | 19731917 |
| Unchecked | Ki | = | 17500.0 | nM | 4.76 | Displacement of [3H]adenine from adenine 1 receptor in HEK293 cells by liquid sc... | 19731917 |
| Plasmodium falciparum | IC50 | = | 18770.0 | nM | 4.73 | Antimalarial activity against chloroquine, pyrimethamine and cycloguanil-resista... | 17548196 |
| Plasmodium falciparum | IC50 | = | 22080.0 | nM | 4.66 | Antimalarial activity against chloroquine,pyrimethamine-resistant Plasmodium fal... | 17548196 |
| Plasmodium falciparum | IC50 | = | 23080.0 | nM | 4.64 | Antimalarial activity against drug-sensitive Plasmodium falciparum 3D7 after 24 ... | 17548196 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17548196 | 10.1016/j.bmc.2007.05.038 | Plasmodium falciparum | 3 |
| 17548196 | 10.1016/j.bmc.2007.05.038 | Unchecked | 3 |
| 19731917 | 10.1021/jm9006356 | Unchecked | 3 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 2165159 | 10.1021/jm00170a005 | Phosphatidylinositol 4-kinase, PI4K | 1 |
| 17548196 | 10.1016/j.bmc.2007.05.038 | KB | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine