Compound Detail
CHEMBL57787
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Basic Information
| ChEMBL ID | CHEMBL57787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRRCOZZNVSJYJA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
300.4
MW (Da)
2.28
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL4888 | Ki | 8.12 | 8.12 | 7.6 | 1 |
| Dihydrofolate reductase CHEMBL2902 | Ki | 7.34 | 7.34 | 45.7 | 1 |
| Dihydrofolate reductase CHEMBL2575 | Ki | 4.17 | 4.17 | 67608.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 7.586 | nM | 8.12 | Inhibitory activity against Escherichia coli dihydrofolate reductase | 1899453 |
| Dihydrofolate reductase | Ki | = | 45.71 | nM | 7.34 | Inhibitory activity against Lactobacillus casei dihydrofolate reductase | 2502631 |
| Dihydrofolate reductase | Ki | = | 67608.3 | nM | 4.17 | Inhibitory activity against chicken liver dihydrofolate reductase | 2502631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3934385 | 10.1021/jm00150a026 | Escherichia coli | 2 |
| 2502631 | 10.1021/jm00128a035 | Dihydrofolate reductase | 2 |
| 6737433 | 10.1021/jm00373a016 | Dihydrofolate reductase | 1 |
| 11495588 | 10.1021/jm000226c | Dihydrofolate reductase | 1 |
| 3701780 | 10.1021/jm00155a006 | Dihydrofolate reductase | 1 |
| 3701780 | 10.1021/jm00155a006 | No relevant target | 1 |
| 1899453 | 10.1021/jm00105a008 | Dihydrofolate reductase | 1 |
| 1507206 | 10.1021/jm00095a016 | Dihydrofolate reductase | 1 |
| 2502631 | 10.1021/jm00128a035 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine