Compound Detail
CHEMBL1673217
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Basic Information
| ChEMBL ID | CHEMBL1673217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHCZJADGLCZUHQ-UHFFFAOYSA-N |
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
331.3
MW (Da)
1.96
ALogP
3
HBA
4
HBD
118.3
PSA (Ų)
0.34
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.19
Ki 4 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.19 | 5.945 | 650.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.33 | 4.84 | 4700.0 | 3 |
| Plasmodium berghei CHEMBL612653 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
| Geranylgeranyl pyrophosphate synthase CHEMBL4769 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 650.0 | nM | 6.19 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... | 20457823 |
| Plasmodium falciparum | IC50 | = | 2000.0 | nM | 5.7 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2me... | 20457823 |
| Unchecked | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of human FPPS | 20457823 |
| Unchecked | Ki | = | 4700.0 | nM | 5.33 | Inhibition of human FPPS | 20457823 |
| Plasmodium berghei | IC50 | = | 8800.0 | nM | 5.06 | Antimalarial activity against Plasmodium berghei NK65 infected in human HepG2 ce... | 20457823 |
| Geranylgeranyl pyrophosphate synthase | Ki | = | 12000.0 | nM | 4.92 | Inhibition of human GGPPS | 20457823 |
| Unchecked | Ki | = | 15000.0 | nM | 4.82 | Inhibition of Plasmodium vivax GGPPS | 20457823 |
| Unchecked | Ki | = | 43000.0 | nM | 4.37 | Inhibition of Plasmodium vivax FPPS | 20457823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20457823 | 10.1128/aac.00198-10 | Unchecked | 6 |
| 20457823 | 10.1128/aac.00198-10 | Plasmodium berghei | 3 |
| 20457823 | 10.1128/aac.00198-10 | Plasmodium falciparum | 3 |
| 20457823 | 10.1128/aac.00198-10 | Geranylgeranyl pyrophosphate synthase | 2 |
| 20457823 | 10.1128/aac.00198-10 | HepG2 | 1 |
| 20457823 | 10.1128/aac.00198-10 | ADMET | 1 |
| 20457823 | 10.1128/aac.00198-10 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine