Compound Detail
CHEMBL22708
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Basic Information
| ChEMBL ID | CHEMBL22708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWHMHTBAZYHYNW-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
1.05
ALogP
8
HBA
5
HBD
179.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2902 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 16000.0 | nM | 4.8 | Evaluated for the inhibition of dihydrofolate reductase in Lactobacillus casei | 3599032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3599032 | 10.1021/jm00390a025 | Thymidylate synthase | 3 |
| 3599032 | 10.1021/jm00390a025 | Enterococcus faecium | 2 |
| 3599032 | 10.1021/jm00390a025 | Lacticaseibacillus casei | 2 |
| 3599032 | 10.1021/jm00390a025 | Dihydrofolate reductase | 1 |
| 3599032 | 10.1021/jm00390a025 | Dihydropteroate synthase | 1 |
Data from ChEMBL 36 via Core Engine