Compound Detail
CHEMBL465365
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CCCCCCCCCCCC(=O)c1c(O)cc(O)c([C@@H]2C[C@@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
Basic Information
| ChEMBL ID | CHEMBL465365 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGXZVDAPLSTBGZ-IRPSRAIASA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
7.97
ALogP
7
HBA
5
HBD
127.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.57
Ki 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase beta CHEMBL4343 | IC50 | 5.57 | 5.245 | 2700.0 | 2 |
| DNA polymerase beta CHEMBL4343 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase beta | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of rat recombinant DNA polymerase beta in absence of bovine serum alb... | 16309311 |
| DNA polymerase beta | Ki | = | 11000.0 | nM | 4.96 | Activity of rat recombinant DNA polymerase beta using variable levels of DNA tem... | 16309311 |
| DNA polymerase beta | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of rat recombinant DNA polymerase beta in presence of bovine serum al... | 16309311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16309311 | 10.1021/np058064g | DNA polymerase beta | 5 |
| 16309311 | 10.1021/np058064g | Unchecked | 2 |
| 16309311 | 10.1021/np058064g | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine