Compound Detail
CHEMBL502468
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CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)[C@@H](OC(C)=O)C[C@]43C)[C@@]2(C)CC[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL502468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRKFEXJCCYJSHL-VOQQBVSSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
614.8
MW (Da)
6.89
ALogP
7
HBA
1
HBD
116.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase beta CHEMBL2392 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase beta | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of DNA polymerase beta lyase activity by deoxyribose phosphate excisi... | 14640519 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14640519 | 10.1021/np0301893 | DNA polymerase beta | 1 |
Data from ChEMBL 36 via Core Engine