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Compound Detail

CHEMBL4063130

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CC(C)=CCc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)c(O)c1CC=C(C)C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4063130
Phase Preclinical
Structure Type MOL
InChI Key FUQPQXVDOSVYKA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
5.23
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28O6
MW 424.49
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 2.06

Activity Summary

IC50 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosinase
CHEMBL5346
 IC50 6.12 6.12 750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosinase IC50 = 750.0 nM 6.12 Inhibition of tyrosinase in mouse B16 cells assessed as reduction in melanin pro... 28268138

Literature References

PubMed DOI Target Context # Activities
28268138 10.1016/j.bmcl.2017.02.058 Mushroom tyrosinase 3
28268138 10.1016/j.bmcl.2017.02.058 B16 3
28268138 10.1016/j.bmcl.2017.02.058 Tyrosinase 3

Data from ChEMBL 36 via Core Engine