Compound Detail
CHEMBL274430
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Basic Information
| ChEMBL ID | CHEMBL274430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLSMEMYGPZEWAQ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
2.66
ALogP
8
HBA
3
HBD
142.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.3
IC50 1 meas. best 4.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Ki | 10.3 | 10.3 | 0.1 | 3 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 0.05 | nM | 10.3 | Binding affinity for Escherichia coli Dihydrofolate reductase | 6754932 |
| Dihydrofolate reductase | Ki | = | 0.05 | nM | 10.3 | Binding affinity against Dihydrofolate reductase of Escherichia coli | 3973902 |
| Dihydrofolate reductase | Ki | = | 0.05012 | nM | 10.3 | Inhibition constant against binding of Escherichia coli dihydrofolate reductase | 3290487 |
| Dihydrofolate reductase | IC50 | = | 56000.0 | nM | 4.25 | Binding affinity against Dihydrofolate reductase of rat liver | 3973902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 3973902 | 10.1021/jm00381a008 | Dihydrofolate reductase | 3 |
| 6754932 | 10.1021/jm00352a002 | ADMET | 1 |
| 6754932 | 10.1021/jm00352a002 | Dihydrofolate reductase | 1 |
| 3973902 | 10.1021/jm00381a008 | Staphylococcus aureus | 1 |
| 3973902 | 10.1021/jm00381a008 | Escherichia coli | 1 |
| 3973902 | 10.1021/jm00381a008 | NON-PROTEIN TARGET | 1 |
| 3973902 | 10.1021/jm00381a008 | Proteus vulgaris | 1 |
| 3290487 | 10.1021/jm00402a025 | Dihydrofolate reductase | 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 |
Data from ChEMBL 36 via Core Engine