Compound Detail
CHEMBL31887
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Basic Information
| ChEMBL ID | CHEMBL31887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPDOLUZILWKMFS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
411.3
MW (Da)
2.25
ALogP
7
HBA
3
HBD
133.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Ki | 10.49 | 10.49 | 0.0 | 1 |
| Dihydrofolate reductase CHEMBL2902 | Ki | 9.05 | 9.05 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 0.03236 | nM | 10.49 | Inhibition constant against binding of Escherichia coli dihydrofolate reductase | 3290487 |
| Dihydrofolate reductase | Ki | = | 0.9 | nM | 9.05 | Inhibition constant of compound against Lactobacillus casei Dihydrofolate reduct... | 6438320 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6438320 | 10.1021/jm00378a025 | Dihydrofolate reductase | 1 |
| 3290487 | 10.1021/jm00402a025 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine