Compound Detail
CHEMBL3898463
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CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@]3(CC=C(C)C)C(O[C@@H](C(C)(C)O)CC[C@@]13C)C(C(=O)c1ccc(O)c(O)c1)=C2O
Basic Information
| ChEMBL ID | CHEMBL3898463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDPSOTGMCLJKNZ-YIDRXNJSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
689.0
MW (Da)
9.79
ALogP
7
HBA
4
HBD
124.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| DNA polymerase lambda CHEMBL5367 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of calf thymus DNA polymerase alpha assessed as reduction in [3H]dTTP... | 27409517 |
| DNA polymerase lambda | IC50 | = | 6900.0 | nM | 5.16 | Inhibition of recombinant human His-tagged DNA polymerase lambda assessed as red... | 27409517 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27409517 | 10.1021/acs.jnatprod.6b00255 | Unchecked | 1 |
| 27409517 | 10.1021/acs.jnatprod.6b00255 | DNA polymerase lambda | 1 |
| 27409517 | 10.1021/acs.jnatprod.6b00255 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine