Compound Detail
CHEMBL265510
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C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL265510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTKHPMDRMUCUEB-LJQANCHMSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
1.61
ALogP
8
HBA
5
HBD
179.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.05
Ki 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Thymidylate synthase CHEMBL5328 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Thymidylate synthase CHEMBL6137 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Thymidylate synthase CHEMBL1952 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 3.0 | nM | 8.52 | Tested for binding affinity against thymidylate synthase(TS) | 7932557 |
| Thymidylate synthase | IC50 | = | 9.0 | nM | 8.05 | Inhibition of Lactobacillus casei thymidylate synthetase at 37 degree C pH 7.4 | 16078850 |
| Thymidylate synthase | IC50 | = | 90.0 | nM | 7.05 | Inhibition of Escherichia coli thymidylate synthetase at 37 degree C pH 7.4 | 16078850 |
| Thymidylate synthase | IC50 | = | 180.0 | nM | 6.75 | Inhibition of human thymidylate synthetase at 37 degree C pH 7.4 | 16078850 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16078850 | 10.1021/jm058213s | Dihydrofolate reductase | 3 |
| 16078850 | 10.1021/jm058213s | Thymidylate synthase | 3 |
| 7932557 | 10.1021/jm00046a014 | Thymidylate synthase | 1 |
| 6827531 | 10.1021/jm00356a004 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine