Compound Detail
CHEMBL162498
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Basic Information
| ChEMBL ID | CHEMBL162498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCAWALPJNVXMEF-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
283.4
MW (Da)
3.50
ALogP
5
HBA
1
HBD
58.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | Ki | 6.51 | 6.235 | 310.0 | 2 |
| Thymidylate synthase CHEMBL6137 | Ki | 5.77 | 5.4 | 1700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 310.0 | nM | 6.51 | Inhibition of human Thymidylate synthase | 8459400 |
| Thymidylate synthase | Ki | = | 1100.0 | nM | 5.96 | Inhibition of human Thymidylate synthase | 8459400 |
| Thymidylate synthase | Ki | = | 1700.0 | nM | 5.77 | Inhibition of purified Escherichia coli Thymidylate synthase | 8459400 |
| Thymidylate synthase | Ki | = | 9300.0 | nM | 5.03 | Inhibition of purified Escherichia coli Thymidylate synthase | 8459400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8459400 | 10.1021/jm00058a010 | Thymidylate synthase | 4 |
| 8459400 | 10.1021/jm00058a010 | L1210 | 1 |
| 8459400 | 10.1021/jm00058a010 | CCRF-CEM | 1 |
| 8459400 | 10.1021/jm00058a010 | GC3/MTK- | 1 |
| 8459400 | 10.1021/jm00058a010 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine