Compound Detail
CHEMBL55526
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL55526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHYUQAGPICBQOR-UFWORHAWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
318.8
MW (Da)
2.75
ALogP
5
HBA
2
HBD
93.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 4.97 | 4.97 | 10600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 1600.0 | nM | 5.8 | Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase | 9191966 |
| Dihydrofolate reductase | IC50 | = | 3500.0 | nM | 5.46 | In vitro inhibitory concentration against rat liver dihydrofolate reductase | 9191966 |
| Dihydrofolate reductase | IC50 | = | 10600.0 | nM | 4.97 | In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate red... | 9191966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9191966 | 10.1021/jm970050n | Dihydrofolate reductase | 2 |
| 9191966 | 10.1021/jm970050n | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 9191966 | 10.1021/jm970050n | Dihydrofolate reductase; P. carinii vs rat | 1 |
| 9191966 | 10.1021/jm970050n | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine