Compound Detail
CHEMBL4438847
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4438847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLRYOBLMWKCDIA-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
372.9
MW (Da)
4.84
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.6 | 7.6025 | 2.5 | 4 |
| Plasmodium berghei CHEMBL612653 | IC50 | 7.83 | 7.83 | 14.8 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.39 | 4.39 | 40631.0 | 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 | = | 2.5 | nM | 8.6 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... | 30852885 |
| Plasmodium falciparum | IC50 | = | 9.1 | nM | 8.04 | Antimalarial activity against multidrug-resistant Plasmodium falciparum 7G8 infe... | 30852885 |
| Plasmodium falciparum | IC50 | = | 11.0 | nM | 7.96 | Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 infe... | 30852885 |
| Plasmodium berghei | IC50 | = | 14.8 | nM | 7.83 | Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... | 30852885 |
| Plasmodium falciparum | IC50 | = | 1542.0 | nM | 5.81 | Antimalarial activity against atovaquone-resistant Plasmodium falciparum Tm90-C2... | 30852885 |
| HepG2 | IC50 | = | 40631.0 | nM | 4.39 | Cytotoxicity against human HepG2 cells measured after 24 to 36 hrs by resazurin ... | 30852885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30852885 | 10.1021/acs.jmedchem.8b01961 | Plasmodium falciparum | 4 |
| 30852885 | 10.1021/acs.jmedchem.8b01961 | ADMET | 2 |
| 30852885 | 10.1021/acs.jmedchem.8b01961 | HepG2 | 1 |
| 30852885 | 10.1021/acs.jmedchem.8b01961 | Unchecked | 1 |
| 30852885 | 10.1021/acs.jmedchem.8b01961 | Plasmodium berghei | 1 |
Data from ChEMBL 36 via Core Engine