Compound Detail
CHEMBL176072
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CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccc(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)cc3)C(=O)O)cccc12
Basic Information
| ChEMBL ID | CHEMBL176072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUBOPDUYHWABFG-NDEPHWFRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
647.8
MW (Da)
4.87
ALogP
8
HBA
2
HBD
133.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL5328 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
| Thymidylate synthase CHEMBL6137 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
| Thymidylate synthase CHEMBL1952 | Ki | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 1400.0 | nM | 5.85 | Inhibitory constant against thymidylate synthase from Lactobacillus casei | 15715461 |
| Thymidylate synthase | Ki | = | 1800.0 | nM | 5.75 | Inhibitory constant against thymidylate synthase from Escherichia coli | 15715461 |
| Thymidylate synthase | Ki | = | 49000.0 | nM | 4.31 | Inhibitory constant against human thymidylate synthase | 15715461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15715461 | 10.1021/jm0491445 | Thymidylate synthase | 3 |
| 15715461 | 10.1021/jm0491445 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine