Compound Detail
CHEMBL53872
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Basic Information
| ChEMBL ID | CHEMBL53872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPVABTSOZGBWAC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
400.4
MW (Da)
2.57
ALogP
7
HBA
2
HBD
111.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2363 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Dihydrofolate reductase CHEMBL2576 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 7.5 | nM | 8.12 | Inhibitory activity against rat liver dihydrofolate reductase. | 8627607 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 54.0 | nM | 7.27 | Inhibitory activity against Toxoplasma gondii dihydrofolate reductase. | 8627607 |
| Dihydrofolate reductase | IC50 | = | 120.0 | nM | 6.92 | Inhibitory activity against Pneumocystis carinii dihydrofolate reductase. | 8627607 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8627607 | 10.1021/jm950918e | Dihydrofolate reductase | 2 |
| 8627607 | 10.1021/jm950918e | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 8627607 | 10.1021/jm950918e | Unchecked | 1 |
| 8627607 | 10.1021/jm950918e | Dihydrofolate reductase; T. gondii vs rat | 1 |
Data from ChEMBL 36 via Core Engine