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Compound Detail

CHEMBL1652710

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O=C(O)c1ccc2c(c1)nc(Nc1ccc(Cl)cc1)c1ccncc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1652710
Phase Preclinical
Structure Type MOL
InChI Key FDLMFILSLBXXIV-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

349.8
MW (Da)
4.88
ALogP
4
HBA
2
HBD
75.1
PSA (Ų)
0.52
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 C19H12ClN3O2
MW 349.78
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.08

Activity Summary

IC50 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II
CHEMBL2095191
 IC50 9.0 9.0 1.0 1
Casein kinase II subunit alpha
CHEMBL3629
 IC50 8.15 7.642 7.0 5
Casein kinase II subunit alpha'
CHEMBL4070
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II IC50 = 1.0 nM 9.0 Inhibition of human recombinant CK2 assessed as inhibition of [gamma33P]ATP inco... 21174434
Casein kinase II subunit alpha IC50 = 7.0 nM 8.15 In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a vol... -
Casein kinase II subunit alpha IC50 = 7.0 nM 8.15 In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a vol... -
Casein kinase II subunit alpha IC50 = 17.0 nM 7.77 Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was mainta... -
Casein kinase II subunit alpha IC50 = 17.0 nM 7.77 Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was mainta... -
Casein kinase II subunit alpha' IC50 = 130.0 nM 6.89 Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cell... 37077385
Casein kinase II subunit alpha IC50 = 430.0 nM 6.37 Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells... 37077385

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
37077385 10.1021/acsmedchemlett.2c00530 No relevant target 1

Data from ChEMBL 36 via Core Engine