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Compound Detail

CHEMBL245247

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O=C(O)C(=O)Nc1ccc(CCOc2cc(O)c3c(=O)cc(C(=O)O)oc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL245247
Phase Preclinical
Structure Type MOL
InChI Key PMHWARUWSJBSPK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

413.3
MW (Da)
1.84
ALogP
7
HBA
4
HBD
163.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15NO9
MW 413.34
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.10

Activity Summary

IC50 1 meas. best 4.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Malate dehydrogenase, mitochondrial
CHEMBL3444
 IC50 4.01 4.01 96700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Malate dehydrogenase, mitochondrial IC50 = 96700.0 nM 4.01 Inhibition of pig heart mitochondrial MDH 17636950

Literature References

PubMed DOI Target Context # Activities
17636950 10.1021/jm070336k Lactate dehydrogenase 1
17636950 10.1021/jm070336k Unchecked 1
17636950 10.1021/jm070336k Malate dehydrogenase 1
17636950 10.1021/jm070336k Malate dehydrogenase, mitochondrial 1
17636950 10.1021/jm070336k Malate dehydrogenase, cytoplasmic 1

Data from ChEMBL 36 via Core Engine