Compound Detail
CHEMBL210096
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CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)O)[C@H]2C(=O)C(C(=O)OC(C)C)=C(CCCCCCCCCCCCCCCC)[C@H]2[C@H]1C(=O)OC(C)C
Basic Information
| ChEMBL ID | CHEMBL210096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSBBZDQZFKHXAW-RCFLWTTFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
799.2
MW (Da)
14.00
ALogP
6
HBA
1
HBD
107.0
PSA (Ų)
0.03
QED
2
Ro5 Violations
35
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase alpha catalytic subunit CHEMBL1828 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| DNA polymerase beta CHEMBL2392 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| DNA nucleotidylexotransferase CHEMBL4810 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase alpha catalytic subunit | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of DNA polymerase alpha | 16563761 |
| DNA polymerase beta | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of DNA polymerase beta | 16563761 |
| DNA nucleotidylexotransferase | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of human TdT | 16563761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16563761 | 10.1016/j.bmcl.2006.03.005 | DNA polymerase alpha catalytic subunit | 1 |
| 16563761 | 10.1016/j.bmcl.2006.03.005 | DNA polymerase beta | 1 |
| 16563761 | 10.1016/j.bmcl.2006.03.005 | DNA nucleotidylexotransferase | 1 |
Data from ChEMBL 36 via Core Engine