Compound Detail
CHEMBL164569
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 | CHEMBL164569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSGROYGVIQQFGI-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
285.3
MW (Da)
2.90
ALogP
6
HBA
2
HBD
79.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | Ki | 5.06 | 4.89 | 8800.0 | 2 |
| Thymidylate synthase CHEMBL6137 | Ki | 4.29 | 4.29 | 51000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 8800.0 | nM | 5.06 | Inhibition of human Thymidylate synthase | 8459400 |
| Thymidylate synthase | Ki | = | 19000.0 | nM | 4.72 | Inhibition of human Thymidylate synthase | 8459400 |
| Thymidylate synthase | Ki | = | 51000.0 | nM | 4.29 | 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 | 2 |
| 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