Compound Detail
CHEMBL3976184
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CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)C(C(=O)c1cccc(O)c1)=C2O
Basic Information
| ChEMBL ID | CHEMBL3976184 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRKJGVUPNGKMRP-IIAGFODCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
586.8
MW (Da)
9.35
ALogP
5
HBA
2
HBD
91.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase lambda CHEMBL5367 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase lambda | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of recombinant human His-tagged DNA polymerase lambda assessed as red... | 27409517 |
| Unchecked | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of calf thymus DNA polymerase alpha assessed as reduction in [3H]dTTP... | 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