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Compound Detail

CHEMBL4070389

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O=C(CCNCc1ccc(-c2ccccc2)c(Cl)c1)NCCC(=O)Nc1cccc(C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4070389
Phase Preclinical
Structure Type MOL
InChI Key NZDQDPKZQDWCOF-UHFFFAOYSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

480.0
MW (Da)
4.33
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26ClN3O4
MW 479.96
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.17

Activity Summary

IC50 5 meas. best 6.43
Kd 3 meas. best 6.51
Ki 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II alpha/beta
CHEMBL3038477
 Kd 6.51 6.51 310.0 1
Casein kinase II subunit alpha
CHEMBL3629
 Kd 6.5 6.5 320.0 2
Casein kinase 2
CHEMBL3832943
 Ki 6.5 6.5 320.0 1
Casein kinase II subunit alpha
CHEMBL3629
 IC50 6.43 6.43 370.0 3
Casein kinase 2
CHEMBL3832943
 IC50 6.43 6.43 370.0 1
Casein kinase II alpha/beta
CHEMBL3038477
 IC50 6.17 6.17 670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II alpha/beta Kd = 310.0 nM 6.51 Binding affinity to CK2alpha/beta (unknown origin) expressed in Escherichia coli... 28495381
Casein kinase II subunit alpha Kd = 320.0 nM 6.5 Binding affinity to CK2alpha (unknown origin) by ITC 28495381
Casein kinase II subunit alpha Kd = 320.0 nM 6.5 Binding affinity to human CK2alpha expressed in Escherichia coli BL21(DE3) 29087197
Casein kinase 2 Ki = 320.0 nM 6.5 Binding affinity to CK2 (unknown origin) assessed as inhibition constant 36745746
Casein kinase II subunit alpha IC50 = 370.0 nM 6.43 Inhibition of CK2alpha (unknown origin) using RRRADDSDDDD as substrate after 40 ... 28495381
Casein kinase II subunit alpha IC50 = 370.0 nM 6.43 Inhibition of recombinant human CK2alpha (1 to 336 residues) expressed in Escher... 32283296
Casein kinase II subunit alpha IC50 = 370.0 nM 6.43 Inhibition of human CK2alpha using RRRDDDSDDD peptide as substrate preincubated ... 34323071
Casein kinase 2 IC50 = 370.0 nM 6.43 Inhibition of CK2 (unknown origin) 36745746
Casein kinase II alpha/beta IC50 = 670.0 nM 6.17 Inhibition of CK2alpha/beta (unknown origin) expressed in Escherichia coli BL21(... 28495381

Literature References

PubMed DOI Target Context # Activities
28495381 10.1016/j.bmc.2017.04.037 Casein kinase II subunit alpha 2
28495381 10.1016/j.bmc.2017.04.037 Casein kinase II alpha/beta 2
36745746 10.1021/acs.jmedchem.2c01523 Casein kinase 2 2
29087197 10.1021/acs.jmedchem.7b01298 Casein kinase II subunit alpha 1
32283296 10.1016/j.ejmech.2020.112267 Casein kinase II subunit alpha 1
34323071 10.1021/acs.jmedchem.1c00063 Casein kinase II subunit alpha 1

Data from ChEMBL 36 via Core Engine