Compound Detail
CHEMBL215133
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL215133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNHOEVIBLJHYQS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
526.2
MW (Da)
6.24
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL6137 | Ki | 6.05 | 6.05 | 900.0 | 1 |
| Thymidylate synthase CHEMBL4665 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
| Thymidylate synthase CHEMBL5328 | Ki | 5.18 | 5.18 | 6600.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | Ki | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 900.0 | nM | 6.05 | Inhibition of Escherichia coli thymidylate synthase | 17004711 |
| Thymidylate synthase | Ki | = | 2700.0 | nM | 5.57 | Inhibition of Cryptococcus neoformans thymidylate synthase | 17004711 |
| Thymidylate synthase | Ki | = | 6600.0 | nM | 5.18 | Inhibition of Lactobacillus casei thymidylate synthase | 17004711 |
| Dihydrofolate reductase | Ki | = | 33000.0 | nM | 4.48 | Inhibition of human dihydrofolate reductase | 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