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Compound Detail

CHEMBL373937

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Brc1c(Br)c(Br)c2[nH]cnc2c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL373937
Phase Preclinical
Structure Type MOL
InChI Key LOEIRDBRYBHAJB-UHFFFAOYSA-N
7
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

433.7
MW (Da)
4.61
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H2Br4N2
MW 433.72
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -0.01

Activity Summary

Ki 10 meas. best 7.4
IC50 7 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II subunit alpha
CHEMBL3629
 Ki 7.4 6.714 40.0 5
Casein kinase 2
CHEMBL3988629
 Ki 7.4 7.4 40.0 1
Casein kinase 2
CHEMBL3988629
 IC50 6.85 6.85 140.0 1
Casein kinase II subunit alpha
CHEMBL3629
 IC50 6.77 6.33 170.0 2
Casein kinase II subunit alpha'
CHEMBL4070
 Ki 6.57 6.515 270.0 2
Casein kinase II
CHEMBL2095191
 Ki 6.52 6.52 300.0 1
Unchecked
CHEMBL612545
 Ki 6.52 6.52 300.0 1
Casein kinase II
CHEMBL2095191
 IC50 6.3 6.15 500.0 2
Casein kinase 2
CHEMBL3832943
 IC50 6.03 6.03 930.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase 2 Ki = 40.0 nM 7.4 Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in p... 36745746
Casein kinase II subunit alpha Ki = 40.0 nM 7.4 Inhibition of CK2alpha in human PLC1 cells using (Arg)3(Glu)3Thr(Glu)3 as substr... 31400711
Casein kinase II subunit alpha Ki = 45.0 nM 7.35 Inhibition of human wild type CK2alpha 26465079
Casein kinase 2 IC50 = 140.0 nM 6.85 Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in p... 36745746
Casein kinase II subunit alpha IC50 = 170.0 nM 6.77 Displacement of 5-TAMRA-labeled ARC-1530 from CK2alpha (unknown origin) (1 to 33... 30217463
Casein kinase II subunit alpha' Ki = 270.0 nM 6.57 Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli B... 22115617
Casein kinase II Ki = 300.0 nM 6.52 Inhibition of CK2 15566294
Unchecked Ki = 300.0 nM 6.52 Inhibition of rat liver Casein kinase 2 19748274
Casein kinase II subunit alpha Ki = 315.0 nM 6.5 Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BL... 22115617
Casein kinase II subunit alpha' Ki = 343.0 nM 6.46 Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli B... 22115617
Casein kinase II subunit alpha Ki = 462.0 nM 6.33 Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BE... 22115617
Casein kinase II IC50 = 500.0 nM 6.3 Inhibition of CK2 15566294
Casein kinase 2 IC50 = 930.0 nM 6.03 Inhibition of human recombinant casein kinase 2 subunit alpha2beta2 expressed in... 19168362
Casein kinase II IC50 = 1000.0 nM 6.0 Inhibition of CK2 (unknown origin) using E-peptide as substrate incubated for 10... -
Casein kinase II subunit alpha Ki = 1030.0 nM 5.99 Inhibition of recombinant human CK2alpha using RRRDDDSDDD substrate peptide by s... 26778657
Casein kinase II subunit alpha IC50 = 1300.0 nM 5.89 Inhibition of human recombinant casein kinase 2 subunit alpha expressed in Esche... 19168362
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 2100.0 nM 5.68 Inhibition of DYRK1A (unknown origin) 29985601

Literature References

PubMed DOI Target Context # Activities
26778657 10.1016/j.bmc.2015.12.041 CCRF-CEM 11
29533875 10.1016/j.ejmech.2018.02.077 MCF7 4
29533875 10.1016/j.ejmech.2018.02.077 CCRF-CEM 4
26778657 10.1016/j.bmc.2015.12.041 MCF7 3
22698781 10.1016/j.bmc.2012.05.038 LNCaP 3
26778657 10.1016/j.bmc.2015.12.041 Casein kinase II 2
22115617 10.1016/j.ejmech.2011.11.002 Casein kinase II subunit alpha 2
22115617 10.1016/j.ejmech.2011.11.002 Casein kinase II subunit alpha' 2
36745746 10.1021/acs.jmedchem.2c01523 Casein kinase 2 2
15566294 10.1021/jm049854a Casein kinase II 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
26778657 10.1016/j.bmc.2015.12.041 CDK2/Cyclin A2 1
26778657 10.1016/j.bmc.2015.12.041 Homeodomain-interacting protein kinase 1 1
26778657 10.1016/j.bmc.2015.12.041 Mitogen-activated protein kinase 3 1
26778657 10.1016/j.bmc.2015.12.041 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
26778657 10.1016/j.bmc.2015.12.041 Casein kinase I isoform alpha 1
22698781 10.1016/j.bmc.2012.05.038 Casein kinase II 1
22115617 10.1016/j.ejmech.2011.11.002 Unchecked 1
19748274 10.1016/j.bmc.2009.08.047 Unchecked 1
19168362 10.1016/j.bmc.2008.12.071 Casein kinase 2 1

Data from ChEMBL 36 via Core Engine