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Compound Detail

CHEMBL3393845

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COc1cc(O)c(C(=O)/C=C/c2cccc(O)c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3393845
Phase Preclinical
Structure Type MOL
InChI Key PTQXQIDDMDYWCX-VOTSOKGWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
3.01
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H16O5
MW 300.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.76

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.0 5.0 9900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 9900.0 nM 5.0 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