Compound Detail
CHEMBL4202817
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Basic Information
| ChEMBL ID | CHEMBL4202817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOKYYNKZNZSBST-CMZQJCRFSA-M |
| Parent Compound | CHEMBL4300402 |
| Active Moiety | CHEMBL4300402 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
361.3
MW (Da)
3.33
ALogP
3
HBA
2
HBD
87.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic CHEMBL4295619 | IC50 | 5.34 | 5.34 | 4530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 2300.0 | nM | 5.64 | Growth inhibition of Plasmodium falciparum 3D7 asynchronous cultures by PicoGree... | 30192536 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic | IC50 | = | 4530.0 | nM | 5.34 | Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation... | 30192536 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30192536 | 10.1021/acs.jmedchem.8b01026 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic | 2 |
| 30192536 | 10.1021/acs.jmedchem.8b01026 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine