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Compound Detail

CHEMBL3393850

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COc1cc(O)c(C(=O)/C=C/c2ccccc2C(C)C)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3393850
Phase Preclinical
Structure Type MOL
InChI Key IOUMYYINEDYFTK-MDZDMXLPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
4.43
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H22O4
MW 326.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.50

Activity Summary

IC50 1 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2700.0 nM 5.57 Antimelanogenic activity in mouse B16F10 cells assessed as inhibition of melanin... 25597012

Literature References

PubMed DOI Target Context # Activities
25597012 10.1016/j.bmcl.2014.12.082 Tyrosinase 1
25597012 10.1016/j.bmcl.2014.12.082 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine