Compound Detail
CHEMBL4436307
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Basic Information
| ChEMBL ID | CHEMBL4436307 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVNXRXDHSGRMAO-UHFFFAOYSA-N |
3
Targets
10
Activities
1
Assay Types
18
PK Parameters
7
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
4.46
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 9.52 | 8.558 | 0.3 | 5 |
| Plasmodium berghei CHEMBL612653 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.37 | 4.37 | 42821.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7558.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 56485.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 63900.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 101502.0 | ng.hr.mL-1 | Mus musculus |
| CL | 407.77 | mL.min-1.kg-1 | Mus musculus |
| CL | 15.53 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 264.4 | nM | Mus musculus |
| Cmax | 10487.94 | nM | Mus musculus |
| MRT | 10.18 | hr | Mus musculus |
| MRT | 8.9 | hr | Mus musculus |
| T1/2 | 0.2667 | hr | Homo sapiens |
| T1/2 | 0.25 | hr | Mus musculus |
| T1/2 | 54.24 | hr | Mus musculus |
| T1/2 | 13.8 | hr | Mus musculus |
| Tmax | 7.0 | hr | Mus musculus |
| Tmax | 7.0 | hr | Mus musculus |
| Vd | 657.6 | L.kg-1 | Mus musculus |
| Vd | 13.97 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 0.3 | nM | 9.52 | Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... | 30852885 |
| Plasmodium falciparum | IC50 | = | 0.86 | nM | 9.07 | Antimalarial activity against drug-resistant Plasmodium falciparum Dd2 harboring... | 30852885 |
| Plasmodium berghei | IC50 | = | 1.4 | nM | 8.85 | Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... | 30852885 |
| Plasmodium falciparum | IC50 | = | 5.5 | nM | 8.26 | Antimalarial activity against drug-resistant Plasmodium falciparum Dd2 harboring... | 30852885 |
| Plasmodium falciparum | IC50 | = | 6.8 | nM | 8.17 | Antimalarial activity against atovaquone-resistant Plasmodium falciparum Tm90-C2... | 30852885 |
| Plasmodium falciparum | IC50 | = | 17.0 | nM | 7.77 | Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 harboring... | 30852885 |
| HepG2 | IC50 | = | 42821.0 | nM | 4.37 | 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 | 24 |
| 30852885 | 10.1021/acs.jmedchem.8b01961 | Plasmodium falciparum | 9 |
| 30852885 | 10.1021/acs.jmedchem.8b01961 | Plasmodium berghei | 3 |
| 30852885 | 10.1021/acs.jmedchem.8b01961 | Plasmodium yoelii | 3 |
| 30852885 | 10.1021/acs.jmedchem.8b01961 | Unchecked | 2 |
| 30852885 | 10.1021/acs.jmedchem.8b01961 | HepG2 | 1 |
| 30852885 | 10.1021/acs.jmedchem.8b01961 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine