Compound Detail
CHEMBL479472
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C=C1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)C2=C1C
Basic Information
| ChEMBL ID | CHEMBL479472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZVARQVBYAEZFI-JZQYXDLISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
454.7
MW (Da)
7.15
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase beta CHEMBL4343 | IC50 | 5.6 | 5.425 | 2500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase beta | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of rat DNA polymerase beta in absence of BSA | 10654412 |
| DNA polymerase beta | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of rat DNA polymerase beta in presence of BSA | 10654412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10654412 | 10.1021/np990240w | DNA polymerase beta | 4 |
Data from ChEMBL 36 via Core Engine