Compound Detail
CHEMBL102444
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Basic Information
| ChEMBL ID | CHEMBL102444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOUIYXLUJHGZHZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
1.11
ALogP
9
HBA
4
HBD
146.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1926 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of Pneumocystis carinii dihydrofolate reductase | 9301665 |
| Dihydrofolate reductase | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of rat liver dihydrofolate reductase | 9301665 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of Toxoplasma gondii dihydrofolate reductase | 9301665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9301665 | 10.1021/jm970271t | Dihydrofolate reductase | 4 |
| 9301665 | 10.1021/jm970271t | Bifunctional dihydrofolate reductase-thymidylate synthase | 2 |
Data from ChEMBL 36 via Core Engine