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Compound Detail

CHEMBL1652697

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O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1ccncc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1652697
Phase Preclinical
Structure Type MOL
InChI Key KVQYHOITLPMKDW-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

315.3
MW (Da)
4.22
ALogP
4
HBA
2
HBD
75.1
PSA (Ų)
0.55
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 C19H13N3O2
MW 315.33
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.89

Activity Summary

IC50 12 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II
CHEMBL2095191
 IC50 8.22 8.22 6.0 1
Casein kinase II subunit alpha
CHEMBL3629
 IC50 8.22 7.218 6.0 10
Casein kinase II subunit alpha'
CHEMBL4070
 IC50 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II IC50 = 6.0 nM 8.22 Inhibition of human recombinant CK2 assessed as inhibition of [gamma33P]ATP inco... 21174434
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 = 10.0 nM 8.0 In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a vol... -
Casein kinase II subunit alpha IC50 = 10.0 nM 8.0 In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a vol... -
Casein kinase II subunit alpha IC50 = 13.0 nM 7.89 In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a vol... -
Casein kinase II subunit alpha IC50 = 13.0 nM 7.89 In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a vol... -
Casein kinase II subunit alpha IC50 = 14.0 nM 7.85 Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiom... 30689953
Casein kinase II subunit alpha' IC50 = 420.0 nM 6.38 Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cell... 37077385
Casein kinase II subunit alpha IC50 = 1400.0 nM 5.85 Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells... 37077385
Casein kinase II subunit alpha IC50 = 7400.0 nM 5.13 Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was mainta... -
Casein kinase II subunit alpha IC50 = 7400.0 nM 5.13 Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was mainta... -

Literature References

PubMed DOI Target Context # Activities
37077385 10.1021/acsmedchemlett.2c00530 Casein kinase II subunit alpha 2
37077385 10.1021/acsmedchemlett.2c00530 Casein kinase II subunit alpha' 2
21174434 10.1021/jm101251q Casein kinase II 1
30689953 10.1021/acs.jmedchem.8b01766 Casein kinase II subunit alpha 1
37077385 10.1021/acsmedchemlett.2c00530 No relevant target 1

Data from ChEMBL 36 via Core Engine