Compound Detail
CHEMBL2012829
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Basic Information
| ChEMBL ID | CHEMBL2012829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDTLHRZTCBQAAJ-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
297.4
MW (Da)
3.29
ALogP
4
HBA
1
HBD
46.9
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase CHEMBL3486 | IC50 | 7.13 | 7.0767 | 74.0 | 3 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.05 | 7.005 | 90.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase | IC50 | = | 74.0 | nM | 7.13 | Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct ass... | - |
| Dihydroorotate dehydrogenase | IC50 | = | 80.0 | nM | 7.1 | Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindopheno... | 24900364 |
| Plasmodium falciparum | IC50 | = | 90.0 | nM | 7.05 | Antiplasmodial activity against Plasmodium falciparum 3D7 infected in human rena... | 24900364 |
| Dihydroorotate dehydrogenase | IC50 | = | 99.0 | nM | 7.0 | Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct ass... | - |
| Plasmodium falciparum | IC50 | = | 110.0 | nM | 6.96 | Antiplasmodial activity against Plasmodium falciparum Dd2 infected in human rena... | 24900364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900364 | 10.1021/ml200143c | Plasmodium falciparum | 2 |
| 24900364 | 10.1021/ml200143c | Dihydroorotate dehydrogenase | 1 |
| 24900364 | 10.1021/ml200143c | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 24900364 | 10.1021/ml200143c | RPTEC | 1 |
Data from ChEMBL 36 via Core Engine