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Compound Detail

CHEMBL591231

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COc1cc(C(O)C(CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL591231
Phase Preclinical
Structure Type MOL
InChI Key FYEZJIXULOZDRT-ONEGZZNKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
1.89
ALogP
7
HBA
4
HBD
108.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H24O7
MW 376.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.34

Activity Summary

IC50 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 29000.0 nM 4.54 Inhibition of theophylline-stimulated melanogenesis in mouse B16-4A5 cells after... 20189399

Literature References

PubMed DOI Target Context # Activities
20189399 10.1016/j.bmc.2010.01.046 Unchecked 5
20189399 10.1016/j.bmc.2010.01.046 Tyrosinase 2
20189399 10.1016/j.bmc.2010.01.046 ADMET 1

Data from ChEMBL 36 via Core Engine