Compound Detail
CHEMBL56101
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Basic Information
| ChEMBL ID | CHEMBL56101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVFCOEHLSTZCHI-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
276.3
MW (Da)
2.90
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.93
IC50 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL4888 | Ki | 6.93 | 6.93 | 117.5 | 1 |
| Dihydrofolate reductase CHEMBL2902 | Ki | 6.41 | 6.41 | 389.1 | 1 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 6.4 | 6.4 | 398.1 | 1 |
| Dihydrofolate reductase CHEMBL2575 | Ki | 5.26 | 5.26 | 5495.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 117.49 | nM | 6.93 | Inhibitory activity against Escherichia coli dihydrofolate reductase | 1899453 |
| Dihydrofolate reductase | Ki | = | 389.05 | nM | 6.41 | Inhibitory activity against Lactobacillus casei dihydrofolate reductase | 2502631 |
| Dihydrofolate reductase | IC50 | = | 398.11 | nM | 6.4 | Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase. | 8941396 |
| Dihydrofolate reductase | Ki | = | 5495.41 | nM | 5.26 | 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 |
| 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 |
| 2502631 | 10.1021/jm00128a035 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine