Compound Detail
CHEMBL451703
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COc1ccc([C@@H]2CC(=O)c3c(O)c(CC=C(C)C)c4c(c3O2)C=CC(C)(C)O4)cc1O
Basic Information
| ChEMBL ID | CHEMBL451703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGXSRPKLOMKRQU-NRFANRHFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
5.51
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.62
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Ornithine decarboxylase CHEMBL1869 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| MCF7 CHEMBL387 | 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 | = | 2000.0 | nM | 5.7 | Inhibition of bovine NADH-ubiquinone oxidoreductase | 10075742 |
| Ornithine decarboxylase | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of phorbol ester-induced ornithine decarboxylase in human MCF7 cells ... | 10075742 |
| NON-PROTEIN TARGET | IC50 | = | 3900.0 | nM | 5.41 | Cytotoxicity against mouse Hepa1clc7 cells after 72 hrs | 10075742 |
| MCF7 | IC50 | = | 6900.0 | nM | 5.16 | Cytotoxicity against human MCF7 cells after 72 hrs | 10075742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10075742 | 10.1021/np980119+ | Unchecked | 1 |
| 10075742 | 10.1021/np980119+ | Ornithine decarboxylase | 1 |
| 10075742 | 10.1021/np980119+ | MCF7 | 1 |
| 10075742 | 10.1021/np980119+ | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine