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Compound Detail

CHEMBL29898

QUINALIZARIN
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O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29898
Name QUINALIZARIN
Phase Preclinical
Structure Type MOL
InChI Key VBHKTXLEJZIDJF-UHFFFAOYSA-N
9
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

272.2
MW (Da)
1.28
ALogP
6
HBA
4
HBD
115.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H8O6
MW 272.21
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 1.22

Activity Summary

IC50 9 meas. best 6.96
Ki 4 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II
CHEMBL2095191
 Ki 7.22 7.22 60.0 1
Casein kinase II subunit alpha
CHEMBL3629
 Ki 7.22 7.22 60.0 1
Casein kinase 2
CHEMBL3832943
 Ki 7.22 7.22 60.0 1
Casein kinase II subunit alpha
CHEMBL3629
 IC50 6.96 6.96 110.0 1
Casein kinase 2
CHEMBL3988629
 IC50 6.96 6.96 110.0 1
Unchecked
CHEMBL612545
 IC50 6.96 6.46 110.0 2
DNA repair protein RAD52 homolog
CHEMBL2362978
 IC50 6.25 5.75 563.0 2
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.0 5.7 1000.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 5.23 5.23 5850.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II Ki = 60.0 nM 7.22 Inhibition of recombinant human CK2 holoenzyme using RRRADDSDDDDD as substrate m... 27017545
Casein kinase II subunit alpha Ki = 60.0 nM 7.22 Inhibition of CK2alpha (unknown origin) 31400711
Casein kinase 2 Ki = 60.0 nM 7.22 Binding affinity to CK2 (unknown origin) assessed as inhibition constant 36745746
Casein kinase 2 IC50 = 110.0 nM 6.96 Inhibition of rat liver CK2 using RRADDSDDDDD as substrate after 10 mins in pres... -
Unchecked IC50 = 110.0 nM 6.96 Inhibition of casein kinase-2 in human PASMC incubated for 24 hrs assessed as re... -
Casein kinase II subunit alpha IC50 = 110.0 nM 6.96 Inhibition of CK2 alpha (unknown origin) relative to control 33065442
DNA repair protein RAD52 homolog IC50 = 563.0 nM 6.25 Inhibition of RAD52 (unknown origin) assessed as reduction in RAD52-ssDNA intera... -
Human immunodeficiency virus type 1 integrase IC50 = 1000.0 nM 6.0 Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer 10841789
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of tau K19 (unknown origin) aggregation assessed as inhibition of pai... 23484434
Human immunodeficiency virus type 1 integrase IC50 = 4000.0 nM 5.4 Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing 10841789
DNA repair protein RAD52 homolog IC50 = 5600.0 nM 5.25 Inhibition of RAD52 (unknown origin) assessed as effect on RAD52-mediated anneal... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 5850.0 nM 5.23 Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant 30243157
Amine oxidase [flavin-containing] A IC50 = 17000.0 nM 4.77 Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse... 34915314

Literature References

PubMed DOI Target Context # Activities
2558164 10.1021/np50065a012 Raji 4
2558164 10.1021/np50065a012 Unchecked 4
10841789 10.1021/jm990322h Human immunodeficiency virus type 1 integrase 2
11063607 10.1021/jm000194t Human immunodeficiency virus type 1 integrase 2
33065442 10.1016/j.bmc.2020.115674 Casein kinase II subunit alpha 2
23484434 10.1021/jm3017317 Unchecked 2
36745746 10.1021/acs.jmedchem.2c01523 Casein kinase 2 1
31400711 10.1016/j.ejmech.2019.111581 Casein kinase II subunit alpha 1
27017545 10.1016/j.ejmech.2016.03.004 Casein kinase II 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 2B15 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A8 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A4 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A3 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A10 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A1 1
20005021 10.1016/j.ejmech.2009.11.042 Unchecked 1
20005021 10.1016/j.ejmech.2009.11.042 No relevant target 1
20005021 10.1016/j.ejmech.2009.11.042 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine