Compound Detail
CHEMBL5207996
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CCOC(=O)O[C@H]1C[C@H]2O[C@@H]2c2cc(OC)cc(O)c2C(=O)O[C@@H](C)C/C=C\C(=O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL5207996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDSUSZCVKGCAOW-QHKPTMJCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
450.4
MW (Da)
2.21
ALogP
10
HBA
2
HBD
141.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 CHEMBL3885612 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| OVCAR-3 CHEMBL614213 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/T... | 35834411 |
| OVCAR-3 | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human OVCAR-3 cells assessed as reduction in cell viability... | 35834411 |
| MDA-MB-435 | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human MDA-MB-435 cells assessed as reduction in cell viabil... | 35834411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35834411 | 10.1021/acs.jnatprod.2c00434 | Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 | 1 |
| 35834411 | 10.1021/acs.jnatprod.2c00434 | OVCAR-3 | 1 |
| 35834411 | 10.1021/acs.jnatprod.2c00434 | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine