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Compound Detail

CHEMBL517767

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O=C(O)CC(NCc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517767
Phase Preclinical
Structure Type MOL
InChI Key BLBNHNDBZQTJNT-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

385.3
MW (Da)
0.89
ALogP
7
HBA
5
HBD
161.2
PSA (Ų)
0.39
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 C19H15NO8
MW 385.33
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.77

Activity Summary

IC50 2 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.38 4.36 42200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 42200.0 nM 4.38 Inhibition of lipid peroxidation in Sprague-Dawley rat heart mitochondria assess... 7494143
Unchecked IC50 = 45900.0 nM 4.34 Inhibition of lipid peroxidation in Sprague-Dawley rat heart mitochondria assess... 7494143

Literature References

PubMed DOI Target Context # Activities
7494143 10.1021/np50123a005 Unchecked 2
7494143 10.1021/np50123a005 Radical scavenging activity 1

Data from ChEMBL 36 via Core Engine