Compound Detail
CHEMBL40850
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Basic Information
| ChEMBL ID | CHEMBL40850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIGOTHHCNXEMSX-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
476.4
MW (Da)
0.68
ALogP
9
HBA
7
HBD
220.9
PSA (Ų)
0.21
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.33
Ki 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Folylpolyglutamate synthase, mitochondrial CHEMBL2890 | Ki | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 4700.0 | nM | 5.33 | In vitro inhibition of human dihydrofolate reductase (DHFR) | 1578484 |
| Folylpolyglutamate synthase, mitochondrial | Ki | = | 9000.0 | nM | 5.05 | In vitro inhibition of mouse liver Folyl-polyglutamate synthase | 1578484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1578484 | 10.1021/jm00087a012 | Folylpolyglutamate synthase, mitochondrial | 1 |
| 1578484 | 10.1021/jm00087a012 | Dihydrofolate reductase | 1 |
| 1578484 | 10.1021/jm00087a012 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine