Compound Detail
CHEMBL388886
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Basic Information
| ChEMBL ID | CHEMBL388886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEGMPAQEVYHHHI-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
225.2
MW (Da)
2.69
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.5
IC50 3 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium yoelii CHEMBL612889 | IC50 | 6.87 | 6.87 | 134.6 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.5 | 5.435 | 3145.0 | 2 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Heme CHEMBL4651321 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium yoelii | IC50 | = | 134.6 | nM | 6.87 | NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... | 22096101 |
| Plasmodium falciparum | EC50 | = | 3145.0 | nM | 5.5 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 4320.0 | nM | 5.37 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of ABCG2 expressed in HEK293 cells assessed as mitoxantrone-mediated ... | 17317193 |
| Heme | IC50 | = | 44000.0 | nM | 4.36 | Inhibition of heme-mediated bovine serum albumin oxidation assessed as protein c... | 21600767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 3 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 20452101 | 10.1016/j.ejmech.2010.04.013 | HaCaT | 2 |
| 17317193 | 10.1016/j.bmc.2007.02.017 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 21600767 | 10.1016/j.bmcl.2011.04.127 | Heme | 2 |
| 20452101 | 10.1016/j.ejmech.2010.04.013 | Radical scavenging activity | 1 |
| 33360799 | 10.1016/j.ejmech.2020.113113 | Stimulator of interferon genes protein | 1 |
| - | 10.6019/CHEMBL3433997 | Glucose transporter | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
| 22591648 | 10.1016/j.ejmech.2012.04.002 | Cathepsin L2 | 1 |
| 22591648 | 10.1016/j.ejmech.2012.04.002 | Procathepsin L | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine