Compound Detail
CHEMBL189862
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CC(=O)c1ccc(NC(=O)Nc2ccc(N(C)c3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL189862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJRXTJDKSVWHHF-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
5.38
ALogP
8
HBA
3
HBD
133.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
EC50 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 2.0 | nM | 8.7 | Inhibitory concentration against human umbilical vein endothelial cells (HUVECs)... | 15990302 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 3.0 | nM | 8.52 | Inhibitory concentration against human VEGFR2 kinase | 15990302 |
| Plasmodium falciparum | EC50 | = | 120.0 | nM | 6.92 | Antimalarial activity against Plasmodium falciparum 3D7 assessed as reduction in... | 36561069 |
| Plasmodium falciparum | IC50 | = | 120.0 | nM | 6.92 | Antimalarial activity against chloroquine-sensitive plasmodium falciparum 3D7 in... | 34479064 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 15990302 | 10.1016/j.bmcl.2005.05.096 | Vascular endothelial growth factor receptor 2 | 1 |
| 15990302 | 10.1016/j.bmcl.2005.05.096 | HUVEC | 1 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Glucose transporter | 1 |
| 34479064 | 10.1016/j.bmc.2021.116348 | Plasmodium falciparum | 1 |
| 34479064 | 10.1016/j.bmc.2021.116348 | HepG2 | 1 |
| 36561069 | 10.1039/d2md00218c | Plasmodium falciparum | 1 |
| 36561069 | 10.1039/d2md00218c | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine