Compound Detail
CHEMBL318078
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Basic Information
| ChEMBL ID | CHEMBL318078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNDQAVBFTAVITN-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
2.36
ALogP
9
HBA
2
HBD
131.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.21
Ki 1 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Ki | 8.01 | 8.01 | 9.8 | 1 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 9.8 | nM | 8.01 | Binding affinity against Dihydrofolate reductase of Escherichia coli | 3973902 |
| Dihydrofolate reductase | IC50 | = | 62.0 | nM | 7.21 | Inhibitory activity against Dihydrofolate reductase of Escherichia coli | 7035668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7035668 | 10.1021/jm00140a005 | Dihydrofolate reductase | 10 |
| 3973902 | 10.1021/jm00381a008 | Dihydrofolate reductase | 2 |
| 3973902 | 10.1021/jm00381a008 | Staphylococcus aureus | 1 |
| 3973902 | 10.1021/jm00381a008 | Escherichia coli | 1 |
| 3973902 | 10.1021/jm00381a008 | Salmonella | 1 |
| 3973902 | 10.1021/jm00381a008 | Proteus vulgaris | 1 |
Data from ChEMBL 36 via Core Engine