Compound Detail
CHEMBL453751
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL453751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYNZDAXHBDWWFS-BECYFJCGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
602.9
MW (Da)
8.47
ALogP
4
HBA
2
HBD
83.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase beta CHEMBL4343 | IC50 | 5.7 | 5.54 | 2000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase beta | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of rat DNA polymerase beta in absence of BSA | 10654414 |
| DNA polymerase beta | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of rat DNA polymerase beta in presence of 0.1 mg/mL BSA | 10654414 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10654414 | 10.1021/np990326p | DNA polymerase beta | 4 |
| 10654414 | 10.1021/np990326p | NON-PROTEIN TARGET | 1 |
| 10654414 | 10.1021/np990326p | P388D1 | 1 |
Data from ChEMBL 36 via Core Engine