Compound Detail
CHEMBL5431041
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COc1cc(Cl)c(/C=N/O[C@H]2C[C@H](n3cc(CNC(=O)c4cc5c(O)cccc5cc4O)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)OC[C@@H]2CC(O)OC2O)c(Cl)c1O
Basic Information
| ChEMBL ID | CHEMBL5431041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYGFANDTLDLGEH-XSTJCOPDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
857.5
MW (Da)
2.57
ALogP
17
HBA
8
HBD
290.1
PSA (Ų)
0.05
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase beta CHEMBL2392 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase beta | IC50 | = | 400.0 | nM | 6.4 | Inhibition of DNA polymerase beta (unknown origin) | 38516586 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38516586 | 10.1039/d3md00648d | DNA polymerase beta | 1 |
Data from ChEMBL 36 via Core Engine