Compound Detail
CHEMBL59369
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Basic Information
| ChEMBL ID | CHEMBL59369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMLFIHMTVRNTMS-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
246.3
MW (Da)
0.95
ALogP
6
HBA
3
HBD
107.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.18
Ki 3 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL4888 | Ki | 7.54 | 7.54 | 28.8 | 1 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 7.18 | 7.18 | 66.0 | 2 |
| Dihydrofolate reductase CHEMBL2902 | Ki | 6.47 | 6.47 | 338.8 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.46 | 4.46 | 35000.0 | 2 |
| Dihydrofolate reductase CHEMBL2575 | Ki | 4.31 | 4.31 | 48977.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 28.84 | nM | 7.54 | Inhibitory activity against Escherichia coli dihydrofolate reductase | 1899453 |
| Dihydrofolate reductase | IC50 | = | 66.0 | nM | 7.18 | In vitro inhibition of Escherichia coli dihydrofolate reductase. | 2754716 |
| Dihydrofolate reductase | IC50 | = | 66.0 | nM | 7.18 | Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli | 3100802 |
| Dihydrofolate reductase | Ki | = | 338.84 | nM | 6.47 | Inhibitory activity against Lactobacillus casei dihydrofolate reductase | 2502631 |
| Dihydrofolate reductase | IC50 | = | 35000.0 | nM | 4.46 | In vitro inhibition of rat liver dihydrofolate reductase. | 2754716 |
| Dihydrofolate reductase | IC50 | = | 35000.0 | nM | 4.46 | Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver | 3100802 |
| Dihydrofolate reductase | Ki | = | 48977.88 | nM | 4.31 | Inhibitory activity against chicken liver dihydrofolate reductase | 2502631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2754716 | 10.1021/jm00128a043 | Dihydrofolate reductase | 2 |
| 3100802 | 10.1021/jm00385a017 | Dihydrofolate reductase | 2 |
| 3276891 | 10.1021/jm00397a017 | Escherichia coli | 2 |
| 2502631 | 10.1021/jm00128a035 | Dihydrofolate reductase | 2 |
| 11495588 | 10.1021/jm000226c | Dihydrofolate reductase | 1 |
| 1899453 | 10.1021/jm00105a008 | Dihydrofolate reductase | 1 |
| 1507206 | 10.1021/jm00095a016 | Dihydrofolate reductase | 1 |
| 3276891 | 10.1021/jm00397a017 | Dihydrofolate reductase | 1 |
| 2502631 | 10.1021/jm00128a035 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine