Compound Detail
CHEMBL172808
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Basic Information
| ChEMBL ID | CHEMBL172808 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCYZLTRHOBCBBR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
2.70
ALogP
9
HBA
2
HBD
142.9
PSA (Ų)
0.33
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.27 | 4.27 | 54000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 28.0 | nM | 7.55 | Inhibitory activity against Dihydrofolate reductase of Escherichia coli | 7035668 |
| Dihydrofolate reductase | IC50 | = | 54000.0 | nM | 4.27 | Inhibition of rat liver Dihydrofolate reductase. | 7035668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7035668 | 10.1021/jm00140a005 | NON-PROTEIN TARGET | 8 |
| 7035668 | 10.1021/jm00140a005 | Dihydrofolate reductase | 2 |
Data from ChEMBL 36 via Core Engine