Compound Detail
CHEMBL56602
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Basic Information
| ChEMBL ID | CHEMBL56602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJRSBERDOBVYQI-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
228.3
MW (Da)
1.85
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.04
IC50 1 meas. best 7.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | IC50 | 7.45 | 7.45 | 35.5 | 1 |
| Dihydrofolate reductase CHEMBL4888 | Ki | 7.04 | 7.04 | 91.2 | 1 |
| Dihydrofolate reductase CHEMBL2902 | Ki | 5.87 | 5.87 | 1349.0 | 1 |
| Dihydrofolate reductase CHEMBL2575 | Ki | 4.61 | 4.61 | 24547.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 35.48 | nM | 7.45 | Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase. | 8941396 |
| Dihydrofolate reductase | Ki | = | 91.2 | nM | 7.04 | Inhibitory activity against Escherichia coli dihydrofolate reductase | 1899453 |
| Dihydrofolate reductase | Ki | = | 1348.96 | nM | 5.87 | Inhibitory activity against Lactobacillus casei dihydrofolate reductase | 2502631 |
| Dihydrofolate reductase | Ki | = | 24547.09 | nM | 4.61 | Inhibitory activity against chicken liver dihydrofolate reductase | 2502631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2502631 | 10.1021/jm00128a035 | Dihydrofolate reductase | 2 |
| 11495588 | 10.1021/jm000226c | Dihydrofolate reductase | 1 |
| 3701780 | 10.1021/jm00155a006 | Dihydrofolate reductase | 1 |
| 8941396 | 10.1021/jm960491r | Dihydrofolate reductase | 1 |
| 8941396 | 10.1021/jm960491r | No relevant target | 1 |
| 1507206 | 10.1021/jm00095a016 | Dihydrofolate reductase | 1 |
| 1899453 | 10.1021/jm00105a008 | Dihydrofolate reductase | 1 |
| 3276891 | 10.1021/jm00397a017 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine