Compound Detail
CHEMBL22434
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Basic Information
| ChEMBL ID | CHEMBL22434 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWEWHULNTMEGEZ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
334.4
MW (Da)
3.03
ALogP
7
HBA
2
HBD
103.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toxoplasma gondii CHEMBL612888 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
| Dihydrofolate reductase CHEMBL2364669 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toxoplasma gondii | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of Toxoplasma gondii cell growth | 8632434 |
| Dihydrofolate reductase | IC50 | = | 4200.0 | nM | 5.38 | Inhibitory activity against Pneumocystis carinii dihydrofolate reductase | 8632434 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 7000.0 | nM | 5.16 | Inhibitory activity against Toxoplasma gondii dihydrofolate reductase | 8632434 |
| Dihydrofolate reductase | IC50 | = | 8200.0 | nM | 5.09 | Inhibitory activity against rat liver dihydrofolate reductase | 8632434 |
| Dihydrofolate reductase | IC50 | = | 9500.0 | nM | 5.02 | In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase. | 11754594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8632434 | 10.1021/jm950760y | Dihydrofolate reductase | 2 |
| 11754594 | 10.1021/jm010407u | Dihydrofolate reductase | 2 |
| 8632434 | 10.1021/jm950760y | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 8632434 | 10.1021/jm950760y | Toxoplasma gondii | 1 |
| 8632434 | 10.1021/jm950760y | Dihydrofolate reductase; P. carinii vs rat | 1 |
| 8632434 | 10.1021/jm950760y | Dihydrofolate reductase; T. gondii vs rat | 1 |
Data from ChEMBL 36 via Core Engine