Compound Detail
CHEMBL56282
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Basic Information
| ChEMBL ID | CHEMBL56282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KORHZHYZBJNYPV-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
3.99
ALogP
7
HBA
2
HBD
105.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.2
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Dihydrofolate reductase CHEMBL4888 | Ki | 7.2 | 7.2 | 63.1 | 1 |
| Dihydrofolate reductase CHEMBL2902 | Ki | 5.7 | 5.7 | 1995.3 | 1 |
| Dihydrofolate reductase CHEMBL2575 | Ki | 4.77 | 4.77 | 16982.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 4.0 | nM | 8.4 | Inhibitory activity against Dihydrofolate reductase of Escherichia coli | 7035668 |
| Dihydrofolate reductase | Ki | = | 63.1 | nM | 7.2 | Inhibitory activity against Escherichia coli dihydrofolate reductase | 1899453 |
| Dihydrofolate reductase | Ki | = | 1995.26 | nM | 5.7 | Inhibitory activity against Lactobacillus casei dihydrofolate reductase | 2502631 |
| Dihydrofolate reductase | Ki | = | 16982.44 | nM | 4.77 | Inhibitory activity against chicken liver dihydrofolate reductase | 2502631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7035668 | 10.1021/jm00140a005 | Dihydrofolate reductase | 9 |
| 3934385 | 10.1021/jm00150a026 | Escherichia coli | 2 |
| 2502631 | 10.1021/jm00128a035 | Dihydrofolate reductase | 2 |
| 11495588 | 10.1021/jm000226c | Dihydrofolate reductase | 1 |
| 1507206 | 10.1021/jm00095a016 | Dihydrofolate reductase | 1 |
| 1899453 | 10.1021/jm00105a008 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine