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Compound Detail

CHEMBL3416205

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COc1ccc(/C=C2\Oc3cc(OCC(=O)O)ccc3C2=O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416205
Phase Preclinical
Structure Type MOL
InChI Key OYUZJJUVKBNAII-IUXPMGMMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

356.3
MW (Da)
2.78
ALogP
6
HBA
1
HBD
91.3
PSA (Ų)
0.80
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 C19H16O7
MW 356.33
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.25

Activity Summary

IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II
CHEMBL2095191
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II IC50 = 6000.0 nM 5.22 Inhibition of CK2 kinase (unknown origin) using RRRDDDSDDD as substrate after 10... 25912672

Literature References

PubMed DOI Target Context # Activities
25912672 10.1016/j.ejmech.2015.04.032 Casein kinase II 2

Data from ChEMBL 36 via Core Engine