Compound Detail
CHEMBL436761
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Basic Information
| ChEMBL ID | CHEMBL436761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXSGYCRLEZHXSG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
4.11
ALogP
5
HBA
3
HBD
87.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of recombinant human TS | 16451071 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16451071 | 10.1021/jm058276a | Thymidylate synthase | 2 |
| 16451071 | 10.1021/jm058276a | Dihydrofolate reductase | 1 |
| 16451071 | 10.1021/jm058276a | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine