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Compound Detail

CHEMBL2087023

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COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087023
Phase Preclinical
Structure Type MOL
InChI Key UPIVZLFKYMNZDG-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.77
ALogP
5
HBA
2
HBD
88.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N2O4S
MW 354.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.14

Activity Summary

IC50 9 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II subunit alpha'
CHEMBL4070
 IC50 7.96 7.65 11.0 2
Casein kinase II subunit alpha
CHEMBL3629
 IC50 7.7 7.6333 20.0 3
Unchecked
CHEMBL612545
 IC50 7.34 7.34 46.0 1
HCT-116
CHEMBL394
 IC50 5.8 5.8 1600.0 1
MCF7
CHEMBL387
 IC50 5.62 5.62 2400.0 1
A549
CHEMBL392
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II subunit alpha' IC50 = 11.0 nM 7.96 Inhibition of GST-tagged human CK2alpha' (1 to 350 residues) using CK2tide as su... 26850376
Casein kinase II subunit alpha IC50 = 20.0 nM 7.7 Inhibition of GST-tagged human CK2alpha (1 to 391 residues) using CK2tide as sub... 26850376
Casein kinase II subunit alpha IC50 = 20.0 nM 7.7 Inhibition of human CK2alpha (2 to 391 residues) using [33P]-ATP by scintillatio... 27311891
Casein kinase II subunit alpha IC50 = 32.0 nM 7.5 Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli... 22339433
Casein kinase II subunit alpha' IC50 = 46.0 nM 7.34 Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia col... 22339433
Unchecked IC50 = 46.0 nM 7.34 Inhibition of casein kinase-2 in human PASMC incubated for 24 hrs assessed as re... -
HCT-116 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human HCT116 cells after 72 hrs by MTS assay 22339433
MCF7 IC50 = 2400.0 nM 5.62 Antiproliferative activity against human MCF7 cells after 72 hrs by MTS assay 22339433
A549 IC50 = 2600.0 nM 5.58 Antiproliferative activity against human A549 cells after 72 hrs by MTS assay 22339433

Literature References

PubMed DOI Target Context # Activities
22339433 10.1021/jm2015167 Casein kinase II subunit alpha 2
22339433 10.1021/jm2015167 Casein kinase II subunit alpha' 2
22339433 10.1021/jm2015167 A549 1
22339433 10.1021/jm2015167 HCT-116 1
22339433 10.1021/jm2015167 MCF7 1
22339433 10.1021/jm2015167 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
22339433 10.1021/jm2015167 Receptor-type tyrosine-protein kinase FLT3 1
22339433 10.1021/jm2015167 Cyclin-dependent kinase 6 1
22339433 10.1021/jm2015167 RAC-alpha serine/threonine-protein kinase 1
26850376 10.1016/j.bmc.2016.01.043 Casein kinase II subunit alpha' 1
26850376 10.1016/j.bmc.2016.01.043 Casein kinase II subunit alpha 1
26850376 10.1016/j.bmc.2016.01.043 A549 1
26850376 10.1016/j.bmc.2016.01.043 No relevant target 1
27311891 10.1016/j.bmcl.2016.06.013 Casein kinase II subunit alpha 1

Data from ChEMBL 36 via Core Engine