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Compound Detail

CHEMBL4778564

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O=c1c(O)c(-c2ccc(O)c(O)c2)[nH]c2cc(O)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4778564
Phase Preclinical
Structure Type MOL
InChI Key YLMUFIUFXGVKMX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

301.2
MW (Da)
1.72
ALogP
6
HBA
6
HBD
134.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11NO6
MW 301.25
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 1.16

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 200.0 nM 6.7 Inhibition of biotinylated 5-(4-((Z)-3-Carboxy-3-hydroxyacryloyl)-4-(4-chloroben... 32883638

Literature References

PubMed DOI Target Context # Activities
32883638 10.1016/j.ejmech.2020.112754 Unchecked 1

Data from ChEMBL 36 via Core Engine