Compound Detail
CHEMBL4091027
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Basic Information
| ChEMBL ID | CHEMBL4091027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJDGJBQHQLDKNJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
425.6
MW (Da)
5.98
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Malate dehydrogenase, mitochondrial CHEMBL5917 | IC50 | 5.96 | 5.96 | 1110.0 | 1 |
| Malate dehydrogenase, cytoplasmic CHEMBL3560 | IC50 | 5.93 | 5.93 | 1180.0 | 1 |
| Hypoxia-inducible factor 1-alpha CHEMBL4261 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Malate dehydrogenase, mitochondrial | IC50 | = | 1110.0 | nM | 5.96 | Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation ... | 28991459 |
| Malate dehydrogenase, cytoplasmic | IC50 | = | 1180.0 | nM | 5.93 | Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloace... | 28991459 |
| Hypoxia-inducible factor 1-alpha | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxi... | 28991459 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28991459 | 10.1021/acs.jmedchem.7b01231 | Malate dehydrogenase, mitochondrial | 2 |
| 28991459 | 10.1021/acs.jmedchem.7b01231 | HCT-116 | 1 |
| 28991459 | 10.1021/acs.jmedchem.7b01231 | No relevant target | 1 |
| 28991459 | 10.1021/acs.jmedchem.7b01231 | Hypoxia-inducible factor 1-alpha | 1 |
| 28991459 | 10.1021/acs.jmedchem.7b01231 | Malate dehydrogenase, cytoplasmic | 1 |
Data from ChEMBL 36 via Core Engine