Compound Detail
CHEMBL3359147
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C#CCOC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2C2(C(F)(F)F)N=N2)c1
Basic Information
| ChEMBL ID | CHEMBL3359147 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZNITYDUDLYKRD-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
567.6
MW (Da)
5.85
ALogP
7
HBA
2
HBD
109.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.33
Ki 1 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Malate dehydrogenase, mitochondrial CHEMBL5917 | Ki | 5.37 | 5.37 | 4300.0 | 1 |
| Hypoxia-inducible factor 1-alpha CHEMBL4261 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Malate dehydrogenase, mitochondrial CHEMBL5917 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Malate dehydrogenase, mitochondrial | Ki | = | 4300.0 | nM | 5.37 | Competitive inhibition of MDH2 (unknown origin) using varying NADH level by oxal... | 25356789 |
| Hypoxia-inducible factor 1-alpha | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxi... | 25356789 |
| Malate dehydrogenase, mitochondrial | IC50 | = | 5500.0 | nM | 5.26 | 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 | 5 |
| 25356789 | 10.1021/jm501241g | HCT-116 | 2 |
| 25356789 | 10.1021/jm501241g | Hypoxia-inducible factor 1-alpha | 1 |
Data from ChEMBL 36 via Core Engine