Compound Detail
CHEMBL178888
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Basic Information
| ChEMBL ID | CHEMBL178888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNZDIWXEIZVHOT-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
3.29
ALogP
8
HBA
4
HBD
124.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1926 | IC50 | 7.19 | 7.19 | 64.0 | 2 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 7.17 | 7.17 | 68.0 | 2 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 6.36 | 6.36 | 440.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 64.0 | nM | 7.19 | Inhibition of Pneumocystis carinii dihydrofolate reductase | 15743188 |
| Dihydrofolate reductase | IC50 | = | 64.0 | nM | 7.19 | Inhibition of Pneumocystis carinii dihydrofolate reductase | 15743188 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 68.0 | nM | 7.17 | Inhibition of Toxoplasma gondii dihydrofolate reductase | 15743188 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 68.08 | nM | 7.17 | Inhibition of Toxoplasma gondii dihydrofolate reductase | 15743188 |
| Dihydrofolate reductase | IC50 | = | 440.0 | nM | 6.36 | Inhibition of rat liver dihydrofolate reductase | 15743188 |
| Dihydrofolate reductase | IC50 | = | 440.05 | nM | 6.36 | Inhibition of rat liver dihydrofolate reductase | 15743188 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15743188 | 10.1021/jm040153n | Dihydrofolate reductase | 4 |
| 15743188 | 10.1021/jm040153n | Bifunctional dihydrofolate reductase-thymidylate synthase | 2 |
Data from ChEMBL 36 via Core Engine