Compound Detail
CHEMBL3359141
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C#CCOC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL3359141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQVBMJHDFWYMTL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
4.67
ALogP
5
HBA
2
HBD
84.9
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hypoxia-inducible factor 1-alpha CHEMBL4261 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| Malate dehydrogenase, mitochondrial CHEMBL5917 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hypoxia-inducible factor 1-alpha | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxi... | 25356789 |
| Malate dehydrogenase, mitochondrial | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate an... | 25356789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25356789 | 10.1021/jm501241g | Malate dehydrogenase, mitochondrial | 3 |
| 25356789 | 10.1021/jm501241g | Hypoxia-inducible factor 1-alpha | 1 |
Data from ChEMBL 36 via Core Engine