Compound Detail
CHEMBL519411
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C/C(=C\CC[C@H](C)[C@]1(C)CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL519411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSSOTMPEBLYOAS-MGULVPRESA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
470.7
MW (Da)
7.79
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.55
IC50 2 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase beta CHEMBL4343 | Ki | 5.55 | 4.7525 | 2800.0 | 4 |
| DNA polymerase beta CHEMBL4343 | IC50 | 5.01 | 4.825 | 9700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase beta | Ki | = | 2800.0 | nM | 5.55 | Inhibition of rat recombinant DNA polymerase beta after 20 mins by uncompetitive... | 11076551 |
| DNA polymerase beta | IC50 | = | 9700.0 | nM | 5.01 | Inhibition of rat recombinant DNA polymerase beta after 60 mins | 11076551 |
| DNA polymerase beta | Ki | = | 15000.0 | nM | 4.82 | Inhibition of rat recombinant DNA polymerase beta after 20 mins by noncompetitiv... | 11076551 |
| DNA polymerase beta | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of rat recombinant DNA polymerase beta after 60 mins in presence of 0... | 11076551 |
| DNA polymerase beta | Ki | = | 28000.0 | nM | 4.55 | Inhibition of rat recombinant DNA polymerase beta after 20 mins by uncompetitive... | 11076551 |
| DNA polymerase beta | Ki | = | 82000.0 | nM | 4.09 | Inhibition of rat recombinant DNA polymerase beta after 20 mins by noncompetitiv... | 11076551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11076551 | 10.1021/np000129m | DNA polymerase beta | 6 |
| 11076551 | 10.1021/np000129m | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine