Compound Detail
CHEMBL6899
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Basic Information
| ChEMBL ID | CHEMBL6899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVDAHSSZMDLAEV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
1.23
ALogP
8
HBA
2
HBD
108.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 200.0 | nM | 6.7 | The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested | 10090784 |
| Dihydrofolate reductase | IC50 | = | 2200.0 | nM | 5.66 | The ability to inhibit rat liver Dihydrofolate reductase was tested | 10090784 |
| Dihydrofolate reductase | IC50 | = | 6900.0 | nM | 5.16 | The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested | 10090784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10090784 | 10.1021/jm980572i | Dihydrofolate reductase | 2 |
| 10090784 | 10.1021/jm980572i | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine