Compound Detail
CHEMBL57333
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Basic Information
| ChEMBL ID | CHEMBL57333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXQYGIYJFYJKAE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
303.4
MW (Da)
3.28
ALogP
4
HBA
1
HBD
49.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
| Thymidylate synthase CHEMBL6137 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 2200.0 | nM | 5.66 | Inhibition of human Thymidylate synthase (Ki) | 2066965 |
| Thymidylate synthase | Ki | = | 4000.0 | nM | 5.4 | Inhibition of Thymidylate synthase of Escherichia coli (Ki) | 2066965 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8632414 | 10.1021/jm9502652 | Thymidylate synthase | 4 |
| 2066965 | 10.1021/jm00111a001 | Thymidylate synthase | 4 |
| 8632414 | 10.1021/jm9502652 | L1210 | 2 |
| 8632414 | 10.1021/jm9502652 | CCRF-CEM | 2 |
| 8632414 | 10.1021/jm9502652 | GC3/MTK- | 2 |
| 2066965 | 10.1021/jm00111a001 | L1210 | 1 |
| 2066965 | 10.1021/jm00111a001 | CCRF-CEM | 1 |
| 2066965 | 10.1021/jm00111a001 | GC3/MTK- | 1 |
Data from ChEMBL 36 via Core Engine