Compound Detail
CHEMBL1814081
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Basic Information
| ChEMBL ID | CHEMBL1814081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZYABPFLRPVQCK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
338.3
MW (Da)
1.61
ALogP
4
HBA
2
HBD
103.8
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL5328 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Thymidylate synthase CHEMBL1795144 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.38 | 4.38 | 42000.0 | 1 |
| Thymidylate synthase CHEMBL1952 | Ki | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 3000.0 | nM | 5.52 | Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene te... | 21696158 |
| Thymidylate synthase | Ki | = | 11000.0 | nM | 4.96 | Inhibition of Enterococcus faecalis thymidylate synthase using N5,N10-methylene ... | 21696158 |
| Unchecked | Ki | = | 42000.0 | nM | 4.38 | Inhibition of Escherichia coli thymidylate synthase using N5,N10-methylene tetra... | 21696158 |
| Thymidylate synthase | Ki | = | 60000.0 | nM | 4.22 | Inhibition of human thymidylate synthase using N5,N10-methylene tetrahydrofolate... | 21696158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21696158 | 10.1021/jm2005018 | Thymidylate synthase | 3 |
| 21696158 | 10.1021/jm2005018 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine