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Compound Detail

CHEMBL244248

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COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL244248
Phase Preclinical
Structure Type MOL
InChI Key NNOIQNQJIKZQCN-HWKANZROSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
2.41
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.51
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 C16H14O6
MW 302.28
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 1.06

Activity Summary

IC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosinase
CHEMBL3318
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosinase IC50 = 3100.0 nM 5.51 Inhibition of mushroom tyrosinase 17267225

Literature References

PubMed DOI Target Context # Activities
17267225 10.1016/j.bmc.2007.01.017 Tyrosinase 1

Data from ChEMBL 36 via Core Engine