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Compound Detail

CHEMBL4069449

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CC1(C)C=Cc2c(O)ccc(-c3coc4cc(O)cc(O)c4c3=O)c2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4069449
Phase Preclinical
Structure Type MOL
InChI Key RIDRQWKYWXHAOD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

352.3
MW (Da)
3.76
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H16O6
MW 352.34
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 2.39

Activity Summary

IC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mushroom tyrosinase
CHEMBL6066154
 IC50 6.1 6.1 800.0 1
RAW264.7
CHEMBL612557
 IC50 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mushroom tyrosinase IC50 = 800.0 nM 6.1 Inhibition of mushroom tyrosinase using L-tyrosine as substrate incubated for 15... 28522265
RAW264.7 IC50 = 800.0 nM 6.1 Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS... 37683361

Literature References

PubMed DOI Target Context # Activities
28522265 10.1016/j.bmc.2017.05.009 Mushroom tyrosinase 2
28522265 10.1016/j.bmc.2017.05.009 MCF7 1
28522265 10.1016/j.bmc.2017.05.009 SW480 1
28522265 10.1016/j.bmc.2017.05.009 HepG2 1
28522265 10.1016/j.bmc.2017.05.009 L02 1
28522265 10.1016/j.bmc.2017.05.009 HEK-293T 1
28522265 10.1016/j.bmc.2017.05.009 RAW264.7 1
28522265 10.1016/j.bmc.2017.05.009 Unchecked 1
28522265 10.1016/j.bmc.2017.05.009 Tyrosine-protein phosphatase non-receptor type 1 1
28835349 10.1016/j.bmc.2017.08.018 Nuclear factor erythroid 2-related factor 2 1
37683361 10.1016/j.ejmech.2023.115791 RAW264.7 1

Data from ChEMBL 36 via Core Engine