Compound Detail
CHEMBL1236552
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Basic Information
| ChEMBL ID | CHEMBL1236552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVYWYEBCBRVIEG-XLPZGREQSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
336.2
MW (Da)
-1.89
ALogP
8
HBA
4
HBD
168.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.89 | 7.26 | 13.0 | 4 |
| Thymidylate synthase CHEMBL5328 | Ki | 7.77 | 7.77 | 17.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 13.0 | nM | 7.89 | Inhibition of Escherichia coli thymidylate synthetase using 5-[3H]-dUMP as subst... | 781246 |
| Thymidylate synthase | Ki | = | 17.0 | nM | 7.77 | Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-... | 410930 |
| Unchecked | Ki | = | 80.0 | nM | 7.1 | Competitive inhibition of thymidylate synthetase in mouse Ehrlich ascites tumor ... | 781246 |
| Unchecked | Ki | = | 90.0 | nM | 7.05 | Non-competitive inhibition of calf thymus thymidylate synthetase using 5-[3H]-dU... | 781246 |
| Unchecked | Ki | = | 100.0 | nM | 7.0 | Competitive inhibition of Escherichia coli thymidylate synthetase using 5-[3H]-d... | 781246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 781246 | 10.1021/jm00229a009 | Unchecked | 7 |
| 410930 | 10.1021/jm00221a021 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine