Compound Detail
CHEMBL122959
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Basic Information
| ChEMBL ID | CHEMBL122959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNAFKDMXNUMRHW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
243.3
MW (Da)
1.42
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL5328 | IC50 | 4.02 | 4.02 | 95000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 95000.0 | nM | 4.02 | Compound was evaluated for the inhibition of Lactobacillus casei thymidylate syn... | 1433179 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1433179 | 10.1021/jm00098a013 | Manca | 1 |
| 1433179 | 10.1021/jm00098a013 | Dihydrofolate reductase | 1 |
| 1433179 | 10.1021/jm00098a013 | Thymidylate synthase | 1 |
| 1433179 | 10.1021/jm00098a013 | Trifunctional purine biosynthetic protein adenosine-3 | 1 |
| 1433179 | 10.1021/jm00098a013 | Bifunctional purine biosynthesis protein ATIC | 1 |
Data from ChEMBL 36 via Core Engine