Compound Detail
CHEMBL145169
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Basic Information
| ChEMBL ID | CHEMBL145169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUPAUTLMZBTYGL-SNAWJCMRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
353.4
MW (Da)
2.39
ALogP
8
HBA
2
HBD
118.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.89 | 4.89 | 12900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 1400.0 | nM | 5.85 | Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii ... | 9046337 |
| Dihydrofolate reductase | IC50 | = | 12900.0 | nM | 4.89 | Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl) | 9046337 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9046337 | 10.1021/jm9606913 | Dihydrofolate reductase | 2 |
| 9046337 | 10.1021/jm9606913 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 9046337 | 10.1021/jm9606913 | Dihydrofolate reductase; T. gondii vs rat | 1 |
Data from ChEMBL 36 via Core Engine