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Compound Detail

CHEMBL1957190

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CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1957190
Phase Preclinical
Structure Type MOL
InChI Key DGOKKNPUISUUGY-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
3.80
ALogP
3
HBA
0
HBD
39.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO2
MW 279.34
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.26

Activity Summary

IC50 4 meas. best 6.96
Ki 2 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II alpha/beta
CHEMBL3038477
 Ki 7.22 7.02 60.0 2
Casein kinase II alpha/beta
CHEMBL3038477
 IC50 6.96 6.7 110.0 2
Casein kinase II
CHEMBL2095191
 IC50 6.44 6.44 360.0 1
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II alpha/beta Ki = 60.0 nM 7.22 Competitive inhibition of human CSNK2A1/2B by non-radiometric capillary electrop... 22377675
Casein kinase II alpha/beta IC50 = 110.0 nM 6.96 Inhibition of human CSNK2A1/2B expressed in Escherichia coli BL21(DE3) using RRR... 22377675
Casein kinase II alpha/beta Ki = 150.0 nM 6.82 Competitive inhibition of human CSNK2A1/2B by Lineweaver-Burk plot analysis in p... 22377675
Casein kinase II alpha/beta IC50 = 360.0 nM 6.44 Competitive inhibition of human CSNK2A1/2B by non-radiometric capillary electrop... 22377675
Casein kinase II IC50 = 360.0 nM 6.44 Inhibition of human recombinant CK2a1/CK2b holoenzyme expressed in Escherichia c... 25272055
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 35000.0 nM 4.46 Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduc... 25272055

Literature References

PubMed DOI Target Context # Activities
22377675 10.1016/j.bmc.2012.02.017 Unchecked 22
22377675 10.1016/j.bmc.2012.02.017 Casein kinase II alpha/beta 5
25272055 10.1021/jm500943z Casein kinase II 2
25272055 10.1021/jm500943z Broad substrate specificity ATP-binding cassette transporter ABCG2 2
22377675 10.1016/j.bmc.2012.02.017 Ephrin type-B receptor 4 1
22377675 10.1016/j.bmc.2012.02.017 Hepatocyte growth factor receptor 1
22377675 10.1016/j.bmc.2012.02.017 Insulin receptor 1
22377675 10.1016/j.bmc.2012.02.017 Vascular endothelial growth factor receptor 2 1
22377675 10.1016/j.bmc.2012.02.017 Proto-oncogene tyrosine-protein kinase Src 1
22377675 10.1016/j.bmc.2012.02.017 Insulin-like growth factor 1 receptor 1
22377675 10.1016/j.bmc.2012.02.017 Focal adhesion kinase 1 1
22377675 10.1016/j.bmc.2012.02.017 Receptor tyrosine-protein kinase erbB-2 1
25272055 10.1021/jm500943z HEK293 1
22377675 10.1016/j.bmc.2012.02.017 Cyclin-dependent kinase 4/cyclin D1 1
22377675 10.1016/j.bmc.2012.02.017 Cyclin-dependent kinase 2/cyclin A 1
22377675 10.1016/j.bmc.2012.02.017 Serine/threonine-protein kinase B-raf 1
22377675 10.1016/j.bmc.2012.02.017 Aurora kinase B 1
22377675 10.1016/j.bmc.2012.02.017 Aurora kinase A 1
22377675 10.1016/j.bmc.2012.02.017 NUAK family SNF1-like kinase 1 1
22377675 10.1016/j.bmc.2012.02.017 RAC-alpha serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine