Compound Detail
CHEMBL2323362
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Cn1cc(-c2ccc(S(=O)(=O)Nc3cc4c5c(cccc5c3)C(=O)OC4=O)s2)cc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL2323362 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCVOELAFAJEWTR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
5.04
ALogP
7
HBA
1
HBD
94.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | Ki | 6.1 | 6.1 | 800.0 | 1 |
| Thymidylate synthase CHEMBL2555 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 800.0 | nM | 6.1 | Inhibition of human thymidylate synthase A | 23273520 |
| Thymidylate synthase | Ki | = | 1900.0 | nM | 5.72 | Inhibition of Escherichia coli thymidylate synthase A | 23273520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23273520 | 10.1016/j.bmcl.2012.11.117 | Thymidylate synthase | 2 |
Data from ChEMBL 36 via Core Engine