Compound Detail
CHEMBL441062
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Basic Information
| ChEMBL ID | CHEMBL441062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKUKMQLXHBPECK-NVQSTNCTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
485.9
MW (Da)
4.73
ALogP
8
HBA
2
HBD
132.1
PSA (Ų)
0.25
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.83 | 4.83 | 14900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.04 | 4.04 | 92000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 7800.0 | nM | 5.11 | Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii. | 11472209 |
| Dihydrofolate reductase | IC50 | = | 14900.0 | nM | 4.83 | Inhibitory activity against dihydrofolate reductase DHFR in rat liver | 11472209 |
| Unchecked | IC50 | = | 92000.0 | nM | 4.04 | Inhibition of dihydrofolate reductase DHFR in Pneumocystis carinii. | 11472209 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11472209 | 10.1021/jm0108698 | Unchecked | 1 |
| 11472209 | 10.1021/jm0108698 | Dihydrofolate reductase | 1 |
| 11472209 | 10.1021/jm0108698 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 11472209 | 10.1021/jm0108698 | Dihydrofolate reductase; P. carinii vs rat | 1 |
| 11472209 | 10.1021/jm0108698 | Dihydrofolate reductase; T. gondii vs rat | 1 |
Data from ChEMBL 36 via Core Engine