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Compound Detail

CHEMBL1682283

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C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1682283
Phase Preclinical
Structure Type MOL
InChI Key HJGFPNFAFSFDNN-UHFFFAOYSA-N
4
Targets
10
Activities
3
Assay Types
10
PK Parameters
7
Publications
0
Known Names

Molecular Properties

340.3
MW (Da)
3.60
ALogP
5
HBA
2
HBD
88.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H12N4O2
MW 340.34
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.33

Activity Summary

IC50 6 meas. best 8.64
Ki 3 meas. best 9.38
EC50 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase 2
CHEMBL3832943
 Ki 9.38 9.38 0.4 1
Unchecked
CHEMBL612545
 Ki 9.38 9.38 0.4 1
Casein kinase 2
CHEMBL3832943
 IC50 8.64 8.64 2.3 1
Casein kinase II
CHEMBL2095191
 IC50 8.52 8.52 3.0 1
Casein kinase II subunit alpha
CHEMBL3629
 IC50 8.22 7.615 6.0 4
Casein kinase II
CHEMBL2095191
 EC50 6.57 6.57 270.0 1
Casein kinase II subunit alpha
CHEMBL3629
 Ki 6.38 6.38 420.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2213.0 ng.hr.mL-1 Mus musculus
AUC 73945.0 ng.hr.mL-1 Rattus norvegicus
CL 5.333 mL.min-1.kg-1 Mus musculus
CL 0.6667 mL.min-1.kg-1 Rattus norvegicus
Cmax 2350.59 nM Mus musculus
Cmax 19592.17 nM Rattus norvegicus
F 11.0 % Mus musculus
F 39.0 % Rattus norvegicus
T1/2 10.2 hr Mus musculus
T1/2 6.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.42 nM 9.38 Competitive inhibition of human recombinant CK2 21316963
Casein kinase 2 Ki = 0.42 nM 9.38 Binding affinity to CK2 (unknown origin) assessed as inhibition constant 36745746
Casein kinase 2 IC50 = 2.3 nM 8.64 Inhibition of CK2 (unknown origin) 36745746
Casein kinase II IC50 = 3.0 nM 8.52 Inhibition of human recombinant CK2 by radiometric assay 21316963
Casein kinase II subunit alpha IC50 = 6.0 nM 8.22 In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a vol... -
Casein kinase II subunit alpha IC50 = 6.0 nM 8.22 In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a vol... -
Casein kinase II subunit alpha IC50 = 98.0 nM 7.01 Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was mainta... -
Casein kinase II subunit alpha IC50 = 98.0 nM 7.01 Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was mainta... -
Casein kinase II EC50 = 270.0 nM 6.57 Inhibition of CK2 in human BxPC3 cells assessed as reduction of Akt phosphorylat... 21316963
Casein kinase II subunit alpha Ki = 420.0 nM 6.38 Inhibition of CK2alpha (unknown origin) using RRRADDSDDDDD as substrate in prese... 31400711

Literature References

PubMed DOI Target Context # Activities
21316963 10.1016/j.bmcl.2011.01.091 Mus musculus 8
21316963 10.1016/j.bmcl.2011.01.091 Rattus norvegicus 6
21316963 10.1016/j.bmcl.2011.01.091 Casein kinase II 2
36745746 10.1021/acs.jmedchem.2c01523 Casein kinase 2 2
21316963 10.1016/j.bmcl.2011.01.091 Unchecked 1
- 10.6019/CHEMBL3301361 No relevant target 1
31400711 10.1016/j.ejmech.2019.111581 Casein kinase II subunit alpha 1

Data from ChEMBL 36 via Core Engine