Compound Detail
CHEMBL4646227
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Basic Information
| ChEMBL ID | CHEMBL4646227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKXHGWWWNHTBAT-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
341.7
MW (Da)
5.28
ALogP
1
HBA
1
HBD
32.9
PSA (Ų)
0.47
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.66 | 7.8025 | 2.2 | 4 |
| Plasmodium berghei CHEMBL612653 | IC50 | 6.09 | 6.09 | 816.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.56 | 4.56 | 27266.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 2.2 | nM | 8.66 | Antimalarial activity against multidrug resistant Plasmodium falciparum D6 infec... | 32390431 |
| Plasmodium falciparum | IC50 | = | 3.5 | nM | 8.46 | Antimalarial activity against multidrug resistant Plasmodium falciparum Dd2 infe... | 32390431 |
| Plasmodium falciparum | IC50 | = | 59.0 | nM | 7.23 | Antimalarial activity against multidrug resistant Plasmodium falciparum 7G8 infe... | 32390431 |
| Plasmodium falciparum | IC50 | = | 138.0 | nM | 6.86 | Antimalarial activity against multidrug resistant Plasmodium falciparum Tm90-C2B... | 32390431 |
| Plasmodium berghei | IC50 | = | 816.0 | nM | 6.09 | Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... | 32390431 |
| HepG2 | IC50 | = | 27266.0 | nM | 4.56 | 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 | Plasmodium yoelii | 2 |
| 32390431 | 10.1021/acs.jmedchem.0c00539 | ADMET | 2 |
| 32390431 | 10.1021/acs.jmedchem.0c00539 | HepG2 | 1 |
| 32390431 | 10.1021/acs.jmedchem.0c00539 | Unchecked | 1 |
| 32390431 | 10.1021/acs.jmedchem.0c00539 | Plasmodium berghei | 1 |
Data from ChEMBL 36 via Core Engine