Compound Detail
CHEMBL31055
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Basic Information
| ChEMBL ID | CHEMBL31055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZGBAURBIITWIY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
273.3
MW (Da)
0.10
ALogP
6
HBA
3
HBD
130.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Ki | 6.57 | 6.57 | 269.1 | 1 |
| Dihydrofolate reductase type 1 CHEMBL2627 | Ki | 6.57 | 6.57 | 269.1 | 1 |
| Dihydrofolate reductase CHEMBL2902 | Ki | 5.96 | 5.96 | 1096.5 | 1 |
| Dihydrofolate reductase CHEMBL2575 | Ki | 4.27 | 4.27 | 53703.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase type 1 | Ki | = | 269.15 | nM | 6.57 | Inhibitory activity against Escherichia coli dihydrofolate reductase | 1899453 |
| Dihydrofolate reductase | Ki | = | 269.15 | nM | 6.57 | Inhibition constant against binding of Escherichia coli dihydrofolate reductase | 3290487 |
| Dihydrofolate reductase | Ki | = | 1096.48 | nM | 5.96 | Inhibitory activity against Lactobacillus casei dihydrofolate reductase | 2502631 |
| Dihydrofolate reductase | Ki | = | 53703.18 | nM | 4.27 | Inhibitory activity against chicken liver dihydrofolate reductase | 2502631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7069722 | 10.1021/jm00346a020 | Dihydrofolate reductase | 4 |
| 7086836 | 10.1021/jm00347a007 | L5178Y | 2 |
| 2502631 | 10.1021/jm00128a035 | Dihydrofolate reductase | 2 |
| 6809941 | 10.1021/jm00349a003 | Dihydrofolate reductase | 2 |
| 11495588 | 10.1021/jm000226c | Dihydrofolate reductase | 1 |
| 3701780 | 10.1021/jm00155a006 | Dihydrofolate reductase | 1 |
| 1507206 | 10.1021/jm00095a016 | Dihydrofolate reductase | 1 |
| 1899453 | 10.1021/jm00105a008 | Dihydrofolate reductase type 1 | 1 |
| 3276891 | 10.1021/jm00397a017 | Dihydrofolate reductase | 1 |
| 3290487 | 10.1021/jm00402a025 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine