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Compound Detail

CHEMBL3416216

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COc1cc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416216
Phase Preclinical
Structure Type MOL
InChI Key CKRDHLGUEYHUNO-AUWJEWJLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

416.8
MW (Da)
2.58
ALogP
5
HBA
2
HBD
105.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClN2O6
MW 416.82
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II
CHEMBL2095191
 IC50 4.54 4.54 28900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II IC50 = 28900.0 nM 4.54 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 1

Data from ChEMBL 36 via Core Engine