Compound Detail
CHEMBL524251
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Basic Information
| ChEMBL ID | CHEMBL524251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQICAVDTVBACIN-UHFFFAOYSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
410.3
MW (Da)
6.15
ALogP
4
HBA
2
HBD
58.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.84
IC50 2 meas. best 6.22
Ki 2 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.84 | 6.83 | 144.1 | 2 |
| HCT-116 CHEMBL394 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| Protein Mdm4 CHEMBL1255126 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 144.1 | nM | 6.84 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 152.2 | nM | 6.82 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| HCT-116 | IC50 | = | 600.0 | nM | 6.22 | Antiproliferative activity against human HCT-116 cells assessed as reduction in ... | 39185935 |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 4400.0 | nM | 5.36 | AlphaScreen Assay: The following example describes an assay that measured the ab... | - |
| E3 ubiquitin-protein ligase Mdm2 | Ki | = | 10000.0 | nM | 5.0 | Binding affinity to MDM2 (unknown origin) assessed as inhibition constant | 39185935 |
| Protein Mdm4 | Ki | = | 11000.0 | nM | 4.96 | Binding affinity to MDMX (unknown origin) assessed as inhibition constant | 39185935 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 20485428 | 10.1038/nature09099 | Plasmodium falciparum | 2 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 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 |
| 39185935 | 10.1021/acs.jmedchem.4c00913 | E3 ubiquitin-protein ligase Mdm2 | 1 |
| 39185935 | 10.1021/acs.jmedchem.4c00913 | Protein Mdm4 | 1 |
| 39185935 | 10.1021/acs.jmedchem.4c00913 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine