Compound Detail
CHEMBL294678
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Basic Information
| ChEMBL ID | CHEMBL294678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OROOCWGRYQICCX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
329.8
MW (Da)
3.49
ALogP
5
HBA
3
HBD
89.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase type 1 CHEMBL2627 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.12 | 4.12 | 76000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase type 1 | IC50 | = | 3.4 | nM | 8.47 | Inhibitory activity against Dihydrofolate reductase in Escherichia coli | 2666668 |
| Dihydrofolate reductase | IC50 | = | 76000.0 | nM | 4.12 | Inhibitory activity against Dihydrofolate reductase in rat liver | 2666668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2666668 | 10.1021/jm00128a042 | Dihydrofolate reductase type 1 | 1 |
| 2666668 | 10.1021/jm00128a042 | Dihydrofolate reductase | 1 |
| 2666668 | 10.1021/jm00128a042 | Streptococcus pyogenes | 1 |
| 2666668 | 10.1021/jm00128a042 | Enterococcus faecalis | 1 |
| 2666668 | 10.1021/jm00128a042 | Streptococcus agalactiae | 1 |
| 2666668 | 10.1021/jm00128a042 | Staphylococcus aureus | 1 |
| 2666668 | 10.1021/jm00128a042 | Vibrio cholerae | 1 |
| 2666668 | 10.1021/jm00128a042 | Salmonella typhimurium | 1 |
| 2666668 | 10.1021/jm00128a042 | Unchecked | 1 |
| 2666668 | 10.1021/jm00128a042 | Shigella flexneri | 1 |
| 2666668 | 10.1021/jm00128a042 | Escherichia coli | 1 |
| 2666668 | 10.1021/jm00128a042 | Klebsiella pneumoniae | 1 |
| 2666668 | 10.1021/jm00128a042 | Klebsiella aerogenes | 1 |
| 2666668 | 10.1021/jm00128a042 | Proteus vulgaris | 1 |
Data from ChEMBL 36 via Core Engine