Compound Detail
CHEMBL4532218
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Basic Information
| ChEMBL ID | CHEMBL4532218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGVVLEXGNBMTNX-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
18
PK Parameters
7
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
4.85
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 9.46 | 8.4525 | 0.3 | 4 |
| Plasmodium berghei CHEMBL612653 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.21 | 4.21 | 61461.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3434.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 5075.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 236372.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 237386.0 | ng.hr.mL-1 | Mus musculus |
| CL | 265.23 | mL.min-1.kg-1 | Mus musculus |
| CL | 5.8 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1354.06 | nM | Mus musculus |
| Cmax | 50738.81 | nM | Mus musculus |
| MRT | 11.82 | hr | Mus musculus |
| MRT | 13.26 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 7.78 | hr | Mus musculus |
| T1/2 | 6.59 | hr | Mus musculus |
| Tmax | 7.78 | hr | Mus musculus |
| Tmax | 4.0 | hr | Mus musculus |
| Vd | 175.3 | L.kg-1 | Mus musculus |
| Vd | 3.478 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 0.35 | nM | 9.46 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... | 30852885 |
| Plasmodium falciparum | IC50 | = | 0.49 | nM | 9.31 | Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 infe... | 30852885 |
| Plasmodium falciparum | IC50 | = | 2.1 | nM | 8.68 | Antimalarial activity against multidrug-resistant Plasmodium falciparum 7G8 infe... | 30852885 |
| Plasmodium berghei | IC50 | = | 3.4 | nM | 8.47 | Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... | 30852885 |
| Plasmodium falciparum | IC50 | = | 440.0 | nM | 6.36 | Antimalarial activity against atovaquone-resistant Plasmodium falciparum Tm90-C2... | 30852885 |
| HepG2 | IC50 | = | 61461.0 | nM | 4.21 | 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 | ADMET | 22 |
| 30852885 | 10.1021/acs.jmedchem.8b01961 | Plasmodium falciparum | 4 |
| 30852885 | 10.1021/acs.jmedchem.8b01961 | Plasmodium berghei | 3 |
| 30852885 | 10.1021/acs.jmedchem.8b01961 | Plasmodium yoelii | 2 |
| 30852885 | 10.1021/acs.jmedchem.8b01961 | HepG2 | 1 |
| 30852885 | 10.1021/acs.jmedchem.8b01961 | Unchecked | 1 |
| 30852885 | 10.1021/acs.jmedchem.8b01961 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine