Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4096306

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(C(C)(C)CC(C)(C)C)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096306
Phase Preclinical
Structure Type MOL
InChI Key DAQJYTKXJDLEKN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
4.91
ALogP
5
HBA
2
HBD
84.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31NO5
MW 437.54
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.28

Activity Summary

IC50 2 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Malate dehydrogenase, cytoplasmic
CHEMBL3560
 IC50 6.04 6.04 920.0 1
Malate dehydrogenase, mitochondrial
CHEMBL5917
 IC50 5.23 5.23 5880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Malate dehydrogenase, cytoplasmic IC50 = 920.0 nM 6.04 Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloace... 28991459
Malate dehydrogenase, mitochondrial IC50 = 5880.0 nM 5.23 Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation ... 28991459

Literature References

PubMed DOI Target Context # Activities
28991459 10.1021/acs.jmedchem.7b01231 Malate dehydrogenase, mitochondrial 1
28991459 10.1021/acs.jmedchem.7b01231 Malate dehydrogenase, cytoplasmic 1

Data from ChEMBL 36 via Core Engine