Compound Detail
CHEMBL333873
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Basic Information
| ChEMBL ID | CHEMBL333873 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLQRTOJDGFJEIE-UHFFFAOYSA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
261.3
MW (Da)
1.27
ALogP
6
HBA
2
HBD
89.2
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas.
Kd 1 meas. best 4.61
Ki 1 meas. best 4.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Ki | 4.95 | 4.95 | 11160.0 | 1 |
| Dihydrofolate reductase CHEMBL1809 | Kd | 4.61 | 4.61 | 24530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 11160.0 | nM | 4.95 | Inhibition of Escherichia coli DHFR assessed as NADP formation by quadratic Morr... | 26414808 |
| Dihydrofolate reductase | Kd | = | 24530.0 | nM | 4.61 | Binding affinity to Escherichia coli DHFR at 500 uM using spyro orange reporter ... | 26414808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26414808 | 10.1016/j.ejmech.2015.08.021 | Dihydrofolate reductase | 4 |
| 6699880 | 10.1021/jm00369a019 | Dihydrofolate reductase | 2 |
Data from ChEMBL 36 via Core Engine