Compound Detail
CHEMBL440479
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Basic Information
| ChEMBL ID | CHEMBL440479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAJGUEOBWUQLJS-GHVJWSGMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
379.9
MW (Da)
1.81
ALogP
8
HBA
4
HBD
146.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1926 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 440.0 | nM | 6.36 | In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate red... | 9191966 |
| Dihydrofolate reductase | IC50 | = | 5000.0 | nM | 5.3 | In vitro inhibitory concentration against rat liver dihydrofolate reductase | 9191966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9191966 | 10.1021/jm970050n | Dihydrofolate reductase | 2 |
| 9191966 | 10.1021/jm970050n | Rattus norvegicus | 1 |
| 9191966 | 10.1021/jm970050n | Dihydrofolate reductase; P. carinii vs rat | 1 |
Data from ChEMBL 36 via Core Engine