Compound Detail
CHEMBL217000
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Basic Information
| ChEMBL ID | CHEMBL217000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHEAOWBYSPTNSU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
471.7
MW (Da)
6.67
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL5328 | Ki | 6.16 | 6.16 | 700.0 | 1 |
| Thymidylate synthase CHEMBL4665 | Ki | 5.02 | 5.02 | 9600.0 | 1 |
| Thymidylate synthase CHEMBL6137 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 700.0 | nM | 6.16 | Inhibition of Lactobacillus casei thymidylate synthase | 17004711 |
| Thymidylate synthase | Ki | = | 9600.0 | nM | 5.02 | Inhibition of Cryptococcus neoformans thymidylate synthase | 17004711 |
| Thymidylate synthase | Ki | = | 13000.0 | nM | 4.89 | Inhibition of Escherichia coli thymidylate synthase | 17004711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17004711 | 10.1021/jm051187d | Thymidylate synthase | 4 |
| 17004711 | 10.1021/jm051187d | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine