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Compound Detail

CHEMBL376505

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CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL376505
Phase Preclinical
Structure Type MOL
InChI Key SLPJGDQJLTYWCI-UHFFFAOYSA-N
11
Targets
25
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

476.8
MW (Da)
4.68
ALogP
2
HBA
1
HBD
31.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H7Br4N3
MW 476.79
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness 0.02

Activity Summary

IC50 14 meas. best 6.92
Ki 11 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II
CHEMBL2095191
 Ki 7.4 7.4 40.0 2
Casein kinase II subunit alpha
CHEMBL3629
 Ki 7.4 6.655 40.0 4
Casein kinase 2
CHEMBL3832943
 Ki 7.4 7.4 40.0 1
Unchecked
CHEMBL612545
 Ki 7.4 7.4 40.0 1
Casein kinase II subunit alpha'
CHEMBL4070
 Ki 6.95 6.915 112.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.92 6.66 120.0 2
Casein kinase II
CHEMBL2095191
 IC50 6.85 5.83 140.0 4
Casein kinase 2
CHEMBL3832943
 IC50 6.85 6.85 140.0 1
Casein kinase 2
CHEMBL3988629
 IC50 6.85 6.575 140.0 2
Casein kinase 2
CHEMBL3988629
 Ki 6.52 6.52 300.0 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 5.62 5.62 2380.0 1
Serine/threonine-protein kinase Sgk1
CHEMBL2343
 IC50 5.45 5.45 3570.0 1
Unchecked
CHEMBL612545
 IC50 5.15 5.15 7040.0 1
Ribosomal protein S6 kinase alpha-1
CHEMBL2553
 IC50 4.99 4.99 10280.0 1
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 4.98 4.98 10500.0 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 CK2 (unknown origin) 33834781
Casein kinase II subunit alpha Ki = 40.0 nM 7.4 Binding affinity to CK2alpha (unknown origin) 25036794
Casein kinase II Ki = 40.0 nM 7.4 Inhibition of CK2 (unknown origin) -
Unchecked Ki = 40.0 nM 7.4 Inhibition of CK2 22698781
Casein kinase II Ki = 40.0 nM 7.4 Inhibition of CK2 15566294
Casein kinase II subunit alpha Ki = 97.0 nM 7.01 Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BE... 22115617
Casein kinase II subunit alpha' Ki = 112.0 nM 6.95 Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli B... 22115617
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 120.0 nM 6.92 Inhibition of DYRK1A 15566294
Casein kinase II subunit alpha' Ki = 133.0 nM 6.88 Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli B... 22115617
Casein kinase II subunit alpha Ki = 139.0 nM 6.86 Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BL... 22115617
Casein kinase 2 IC50 = 140.0 nM 6.85 Inhibition of human recombinant GST-tagged CK-2 using RRRADDSDDDDD as substrate ... 33077264
Casein kinase 2 IC50 = 140.0 nM 6.85 Inhibition of rat liver CK2 after 10 mins in presence of [gamma-33P]-ATP -
Casein kinase II IC50 = 140.0 nM 6.85 Inhibition of CK2 15566294
Casein kinase 2 Ki = 300.0 nM 6.52 Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in p... 36745746
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 400.0 nM 6.4 Inhibition of DYRK1A (unknown origin) 29985601
Casein kinase 2 IC50 = 500.0 nM 6.3 Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in p... 36745746
Casein kinase II IC50 = 1780.0 nM 5.75 Inhibition of CK2 V66A mutant 15566294
Cyclin-dependent kinase 2/cyclin A IC50 = 2380.0 nM 5.62 Inhibition of CDK2/Cyclin A 15566294
Casein kinase II IC50 = 3300.0 nM 5.48 Inhibition of CK2 I174A mutant 15566294
Serine/threonine-protein kinase Sgk1 IC50 = 3570.0 nM 5.45 Inhibition of SGK 15566294

Literature References

PubMed DOI Target Context # Activities
15566294 10.1021/jm049854a Casein kinase II 7
15566294 10.1021/jm049854a Unchecked 6
15566294 10.1021/jm049854a Jurkat 5
15566294 10.1021/jm049854a Serine/threonine-protein kinase Sgk1 2
15566294 10.1021/jm049854a Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
15566294 10.1021/jm049854a Ribosomal protein S6 kinase alpha-1 2
15566294 10.1021/jm049854a Cyclin-dependent kinase 2/cyclin A 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 Dual specificity mitogen-activated protein kinase kinase 1 2
15566294 10.1021/jm049854a Mitogen-activated protein kinase 11 1
15566294 10.1021/jm049854a Mitogen-activated protein kinase 14 1
15566294 10.1021/jm049854a Mitogen-activated protein kinase 12 1
15566294 10.1021/jm049854a Mitogen-activated protein kinase 13 1
15566294 10.1021/jm049854a Mitogen-activated protein kinase 8 1
15566294 10.1021/jm049854a Rho-associated protein kinase 2 1
15566294 10.1021/jm049854a Ribosomal protein S6 kinase alpha-5 1
15566294 10.1021/jm049854a EKC/KEOPS complex subunit BUD32 1

Data from ChEMBL 36 via Core Engine