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Compound Detail

CHEMBL541247

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COc1ccc(C(=O)Cc2ccc(O)cc2)c(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL541247
Phase Preclinical
Structure Type MOL
InChI Key KQWFSABOMCCDLS-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

274.3
MW (Da)
2.24
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14O5
MW 274.27
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.48

Activity Summary

IC50 8 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Radical scavenging activity
CHEMBL613712
 IC50 4.59 4.59 25660.0 1
Tyrosinase
CHEMBL3318
 IC50 4.37 4.3567 43100.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.36 4.185 43720.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Radical scavenging activity IC50 = 25660.0 nM 4.59 Antioxidant activity assessed as DPPH radical scavenging activity incubated at 4... 19481947
Tyrosinase IC50 = 43100.0 nM 4.37 Inhibition of mushroom tyrosinase activity after 90 mins by spectrophotometry 19481947
Tyrosinase IC50 = 43370.0 nM 4.36 Inhibition of mushroom tyrosinase activity after 30 mins by spectrophotometry 19481947
NON-PROTEIN TARGET IC50 = 43720.0 nM 4.36 Antioxidant activity assessed as potassium ferric cyanide ion reducing power aft... 19481947
Tyrosinase IC50 = 46100.0 nM 4.34 Inhibition of mushroom tyrosinase activity after 150 mins by spectrophotometry 19481947
NON-PROTEIN TARGET IC50 = 50510.0 nM 4.3 Antioxidant activity assessed as ABTS radical scavenging activity 19481947
NON-PROTEIN TARGET IC50 = 85000.0 nM 4.07 Antioxidant activity assessed as inhibition of FeCl2-induced lipid peroxidation ... 19481947
NON-PROTEIN TARGET IC50 = 96820.0 nM 4.01 Antioxidant activity assessed as superoxide anion radical scavenging activity by... 19481947

Literature References

PubMed DOI Target Context # Activities
19481947 10.1016/j.bmc.2009.05.019 NON-PROTEIN TARGET 5
19481947 10.1016/j.bmc.2009.05.019 Tyrosinase 3
19481947 10.1016/j.bmc.2009.05.019 Radical scavenging activity 1

Data from ChEMBL 36 via Core Engine