Compound Detail
CHEMBL548155
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Basic Information
| ChEMBL ID | CHEMBL548155 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPMIMCWABMFCKU-UHFFFAOYSA-N |
| Parent Compound | CHEMBL7004 |
| Active Moiety | CHEMBL7004 |
3
Targets
6
Activities
4
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
231.3
MW (Da)
1.18
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.71
IC50 2 meas. best 8.0
Kd 1 meas. best 5.03
Ki 1 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium yoelii CHEMBL612889 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 7.71 | 7.04 | 19.3 | 2 |
| Dihydrofolate reductase CHEMBL1809 | Ki | 5.81 | 5.81 | 1550.0 | 1 |
| Dihydrofolate reductase CHEMBL1809 | Kd | 5.03 | 5.03 | 9320.0 | 1 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 4.49 | 4.49 | 32270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium yoelii | IC50 | = | 10.0 | nM | 8.0 | NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... | 22096101 |
| Plasmodium falciparum | EC50 | = | 19.29 | nM | 7.71 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Plasmodium falciparum | EC50 | = | 430.0 | nM | 6.37 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Dihydrofolate reductase | Ki | = | 1550.0 | nM | 5.81 | Inhibition of Escherichia coli DHFR assessed as NADP formation by quadratic Morr... | 26414808 |
| Dihydrofolate reductase | Kd | = | 9320.0 | nM | 5.03 | Binding affinity to Escherichia coli DHFR at 500 uM using spyro orange reporter ... | 26414808 |
| Dihydrofolate reductase | IC50 | = | 32270.0 | nM | 4.49 | Inhibition of Escherichia coli DHFR assessed as NADP formation | 26414808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485428 | 10.1038/nature09099 | Plasmodium falciparum | 9 |
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 26414808 | 10.1016/j.ejmech.2015.08.021 | Dihydrofolate reductase | 4 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 3 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| 20485428 | 10.1038/nature09099 | Toxoplasma gondii | 1 |
| 20485428 | 10.1038/nature09099 | Trypanosoma brucei | 1 |
| 20485428 | 10.1038/nature09099 | HepG2 | 1 |
| 20485428 | 10.1038/nature09099 | HEK293 | 1 |
| 20485428 | 10.1038/nature09099 | Leishmania major | 1 |
| 20485428 | 10.1038/nature09099 | BJ | 1 |
| 20485428 | 10.1038/nature09099 | Raji | 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 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine