Compound Detail
CHEMBL1814078
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Basic Information
| ChEMBL ID | CHEMBL1814078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHOFBXNCUGJYSH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
305.2
MW (Da)
3.81
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL5328 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.75 | 4.75 | 18000.0 | 1 |
| Thymidylate synthase CHEMBL1795144 | 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 | = | 14000.0 | nM | 4.85 | Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene te... | 21696158 |
| Unchecked | Ki | = | 18000.0 | nM | 4.75 | Inhibition of Escherichia coli thymidylate synthase using N5,N10-methylene tetra... | 21696158 |
| Thymidylate synthase | Ki | = | 60000.0 | nM | 4.22 | Inhibition of Enterococcus faecalis thymidylate synthase using N5,N10-methylene ... | 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