Compound Detail
CHEMBL441298
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Basic Information
| ChEMBL ID | CHEMBL441298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICUYNYUOYHOQEB-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
2.61
ALogP
7
HBA
2
HBD
105.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.03
Ki 2 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | Ki | 8.37 | 7.755 | 4.3 | 2 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 4.3 | nM | 8.37 | Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase | 7877140 |
| Dihydrofolate reductase | Ki | = | 72.0 | nM | 7.14 | Inhibitory compound against Wild-type human DHFR. | 7877140 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 930.0 | nM | 6.03 | Inhibitory activity against Toxoplasma gondii Dihydrofolate reductase | 7877140 |
| Dihydrofolate reductase | IC50 | = | 3700.0 | nM | 5.43 | Inhibitory activity against rat liver Dihydrofolate reductase | 7877140 |
| Dihydrofolate reductase | IC50 | = | 14000.0 | nM | 4.85 | Inhibitory activity against Pneumocystis carinii Dihydrofolate reductase | 7877140 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7877140 | 10.1021/jm00005a002 | Dihydrofolate reductase | 5 |
| 7877140 | 10.1021/jm00005a002 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 7877140 | 10.1021/jm00005a002 | Dihydrofolate reductase; P. carinii vs rat | 1 |
| 7877140 | 10.1021/jm00005a002 | Dihydrofolate reductase; T. gondii vs rat | 1 |
Data from ChEMBL 36 via Core Engine