Compound Detail
CHEMBL4646969
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Basic Information
| ChEMBL ID | CHEMBL4646969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZPMBKKROWFJLF-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
423.8
MW (Da)
6.16
ALogP
3
HBA
1
HBD
51.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 10.3 | 9.275 | 0.1 | 4 |
| Plasmodium berghei CHEMBL612653 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.1 | 6.1 | 798.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4667 | hr | Homo sapiens |
| T1/2 | 0.2833 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 0.05 | nM | 10.3 | Antimalarial activity against multidrug resistant Plasmodium falciparum D6 infec... | 32390431 |
| Plasmodium falciparum | IC50 | = | 0.18 | nM | 9.74 | Antimalarial activity against multidrug resistant Plasmodium falciparum Dd2 infe... | 32390431 |
| Plasmodium falciparum | IC50 | = | 0.28 | nM | 9.55 | Antimalarial activity against multidrug resistant Plasmodium falciparum 7G8 infe... | 32390431 |
| Plasmodium falciparum | IC50 | = | 31.0 | nM | 7.51 | Antimalarial activity against multidrug resistant Plasmodium falciparum Tm90-C2B... | 32390431 |
| Plasmodium berghei | IC50 | = | 32.0 | nM | 7.5 | Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... | 32390431 |
| HepG2 | IC50 | = | 798.0 | nM | 6.1 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability m... | 32390431 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32390431 | 10.1021/acs.jmedchem.0c00539 | Plasmodium falciparum | 4 |
| 32390431 | 10.1021/acs.jmedchem.0c00539 | ADMET | 4 |
| 32390431 | 10.1021/acs.jmedchem.0c00539 | Plasmodium berghei | 3 |
| 32390431 | 10.1021/acs.jmedchem.0c00539 | Plasmodium yoelii | 3 |
| 32390431 | 10.1021/acs.jmedchem.0c00539 | HepG2 | 1 |
| 32390431 | 10.1021/acs.jmedchem.0c00539 | Unchecked | 1 |
| 32390431 | 10.1021/acs.jmedchem.0c00539 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine