Compound Detail
CHEMBL449706
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CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C(=O)OC)cc2)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL449706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDIGQXMKOFBXNN-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
3.20
ALogP
9
HBA
2
HBD
150.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2363 | Ki | 10.85 | 10.85 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 0.014 | nM | 10.85 | Inhibitory activity of compound against rat liver Dihydrofolate reductase | 9301666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9301666 | 10.1021/jm970055k | Mus musculus | 2 |
| 9301666 | 10.1021/jm970055k | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine