Compound Detail
CHEMBL377599
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CCCCCCCCCCCCC(=O)/C=C1\[C@H](O)[C@@H](C(=O)OC)[C@H](CC)N1CCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL377599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZAPQJSUWNFJNE-CNEOBQFESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
485.7
MW (Da)
6.24
ALogP
5
HBA
1
HBD
66.8
PSA (Ų)
0.16
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase beta CHEMBL2392 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| DNA polymerase alpha catalytic subunit CHEMBL1828 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase beta | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of DNA polymerase beta | 16563761 |
| DNA polymerase alpha catalytic subunit | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of DNA polymerase alpha | 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