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Compound Detail

CHEMBL390487

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COc1cc(CCOc2cc(O)c3c(=O)cc(C(=O)O)oc3c2)ccc1NC(=O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390487
Phase Preclinical
Structure Type MOL
InChI Key WRJYYNLHGHGXDL-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
1.85
ALogP
8
HBA
4
HBD
172.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17NO10
MW 443.36
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.05

Activity Summary

IC50 1 meas.

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