Compound Detail
CHEMBL3290498
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CC[C@@H](C)[C@H]1O[C@]1(C)[C@@H]1C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3290498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEGSNPGPRRSEET-YWHCRWFKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
396.6
MW (Da)
6.11
ALogP
2
HBA
1
HBD
49.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| DNA polymerase beta CHEMBL4343 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 6400.0 | nM | 5.19 | Cytotoxicity against human HCT116 cells assessed as inhibition of cell prolifera... | 24926891 |
| Unchecked | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of calf thymus DNA polymerase alpha assessed as incorporation of [3H]... | 24926891 |
| DNA polymerase beta | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of rat recombinant DNA polymerase beta expressed in Escherichia coli ... | 24926891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24926891 | 10.1021/np500143k | Unchecked | 3 |
| 24926891 | 10.1021/np500143k | DNA polymerase beta | 3 |
| 35170975 | 10.1021/acs.jnatprod.1c01063 | Staphylococcus aureus | 3 |
| 24926891 | 10.1021/np500143k | HCT-116 | 1 |
| 35170975 | 10.1021/acs.jnatprod.1c01063 | Escherichia coli | 1 |
| 35170975 | 10.1021/acs.jnatprod.1c01063 | Bacillus subtilis | 1 |
Data from ChEMBL 36 via Core Engine