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Compound Detail

CHEMBL92361

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O=C(O)Cc1c2ccccc2n2c1[nH]c(=O)c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL92361
Phase Preclinical
Structure Type MOL
InChI Key INSBKYCYLCEBOD-UHFFFAOYSA-N
8
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

292.3
MW (Da)
2.56
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H12N2O3
MW 292.29
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.40

Activity Summary

IC50 15 meas. best 7.1
Ki 3 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II
CHEMBL2095191
 IC50 7.1 6.755 80.0 4
Unchecked
CHEMBL612545
 IC50 7.1 5.76 80.0 4
Casein kinase II subunit alpha
CHEMBL3629
 Ki 6.77 6.77 170.0 1
Casein kinase 2
CHEMBL3832943
 Ki 6.77 6.77 170.0 1
Unchecked
CHEMBL612545
 Ki 6.77 6.77 170.0 1
Casein kinase II subunit alpha
CHEMBL3629
 IC50 6.41 6.41 390.0 2
Casein kinase 2
CHEMBL3832943
 IC50 6.41 6.41 390.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 5.1 5.1 8000.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 4.96 4.96 11000.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 4.85 4.85 14000.0 1
cAMP-dependent protein kinase (PKA)
CHEMBL2094138
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II IC50 = 80.0 nM 7.1 Inhibition of human recombinant CK2 assessed as inhibition of [gamma33P]ATP inco... 21174434
Unchecked IC50 = 80.0 nM 7.1 Inhibition of CK2 22633690
Casein kinase II IC50 = 80.0 nM 7.1 Inhibition of human CK2 21174434
Casein kinase 2 Ki = 170.0 nM 6.77 Binding affinity to CK2 (unknown origin) assessed as inhibition constant 36745746
Unchecked Ki = 170.0 nM 6.77 Inhibition of rat liver CK2 preincubated for 5 mins followed by substrate additi... 27017545
Casein kinase II subunit alpha Ki = 170.0 nM 6.77 Inhibitory constant against Zea mays CK2alpha 12816539
Casein kinase II IC50 = 390.0 nM 6.41 Inhibition of CK2 (unknown origin) 25912672
Casein kinase II IC50 = 390.0 nM 6.41 Inhibition of CK2 (unknown origin) -
Casein kinase 2 IC50 = 390.0 nM 6.41 Inhibition of CK2 (unknown origin) 36745746
Unchecked IC50 = 390.0 nM 6.41 Inhibition of wild-type CK2 holoenzyme 12816539
Casein kinase II subunit alpha IC50 = 390.0 nM 6.41 Inhibition of Zea mays CK2alpha 12816539
Casein kinase II subunit alpha IC50 = 390.0 nM 6.41 Inhibition of GST-fused human recombinant CK2alpha expressed in Escherichia coli... 19414254
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 8000.0 nM 5.1 Inhibition of DYRK1a 12816539
Tyrosine-protein kinase Lck IC50 = 11000.0 nM 4.96 Inhibition of Lck 12816539
Unchecked IC50 = 11000.0 nM 4.96 Inhibition of I174A-mutated CK2 holoenzyme 12816539
Glycogen synthase kinase-3 beta IC50 = 14000.0 nM 4.85 Inhibition of GSK3-beta 12816539
cAMP-dependent protein kinase (PKA) IC50 = 16000.0 nM 4.8 Inhibition of PKA 12816539
Unchecked IC50 = 27000.0 nM 4.57 Inhibition of V66A-mutated CK2 holoenzyme 12816539

Literature References

PubMed DOI Target Context # Activities
12816539 10.1042/bj20030674 Unchecked 6
12816539 10.1042/bj20030674 Casein kinase II subunit alpha 3
12816539 10.1042/bj20030674 cAMP-dependent protein kinase (PKA) 2
21174434 10.1021/jm101251q Casein kinase II 2
12816539 10.1042/bj20030674 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
12816539 10.1042/bj20030674 Glycogen synthase kinase-3 beta 2
12816539 10.1042/bj20030674 Tyrosine-protein kinase Lck 2
12801229 10.1021/jm030827e Casein kinase II 2
36745746 10.1021/acs.jmedchem.2c01523 Casein kinase 2 2
12801229 10.1021/jm030827e Vascular endothelial growth factor receptor 3 1
12801229 10.1021/jm030827e Insulin receptor 1
12801229 10.1021/jm030827e 3-phosphoinositide-dependent protein kinase 1 1
12801229 10.1021/jm030827e cAMP-dependent protein kinase (PKA) 1
12801229 10.1021/jm030827e Angiopoietin-1 receptor 1
12801229 10.1021/jm030827e Vascular endothelial growth factor receptor 1 1
12801229 10.1021/jm030827e Platelet-derived growth factor receptor beta 1
12801229 10.1021/jm030827e RAF proto-oncogene serine/threonine-protein kinase 1
12801229 10.1021/jm030827e Receptor-type tyrosine-protein kinase FLT3 1
12801229 10.1021/jm030827e Vascular endothelial growth factor receptor 2 1
12801229 10.1021/jm030827e Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine