Compound Detail
CHEMBL216560
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Basic Information
| ChEMBL ID | CHEMBL216560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQPFSNJHTLOSID-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
620.2
MW (Da)
5.92
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL6137 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
| Thymidylate synthase CHEMBL5328 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | Ki | 5.41 | 5.41 | 3900.0 | 1 |
| Thymidylate synthase CHEMBL4665 | Ki | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 1500.0 | nM | 5.82 | Inhibition of Escherichia coli thymidylate synthase | 17004711 |
| Thymidylate synthase | Ki | = | 2000.0 | nM | 5.7 | Inhibition of Lactobacillus casei thymidylate synthase | 17004711 |
| Dihydrofolate reductase | Ki | = | 3900.0 | nM | 5.41 | Inhibition of human dihydrofolate reductase | 17004711 |
| Thymidylate synthase | Ki | = | 4500.0 | nM | 5.35 | Inhibition of Cryptococcus neoformans thymidylate synthase | 17004711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17004711 | 10.1021/jm051187d | Thymidylate synthase | 4 |
| 17004711 | 10.1021/jm051187d | Unchecked | 4 |
| 17004711 | 10.1021/jm051187d | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine