Compound Detail

CHEMBL273101

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Cc1c(Br)c(=O)oc2c(Br)c(O)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL273101
Phase	Preclinical
Structure Type	MOL
InChI Key	MSOLROYRAHCJNK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

334.0

MW (Da)

3.33

ALogP

HBA

HBD

50.4

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 3 meas. best 7.22

IC50 2 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Casein kinase II subunit alpha CHEMBL3629	Ki	7.22	7.22	60.0	1
Casein kinase 2 CHEMBL3988629	Ki	7.22	7.22	60.0	1
Unchecked CHEMBL612545	Ki	7.22	7.22	60.0	1
Casein kinase 2 CHEMBL3988629	IC50	7.0	7.0	100.0	1
Unchecked CHEMBL612545	IC50	7.0	7.0	100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	60.0	nM	7.22	Inhibition of CK2 in rat liver	18251491
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	Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in p...	36745746
Unchecked	IC50	=	100.0	nM	7.0	Inhibition of CK2 in rat liver	18251491
Casein kinase 2	IC50	=	100.0	nM	7.0	Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in p...	36745746

PubMed	DOI	Target Context	# Activities
18251491	10.1021/jm070909t	Unchecked	2
36745746	10.1021/acs.jmedchem.2c01523	Casein kinase 2	2
31400711	10.1016/j.ejmech.2019.111581	Casein kinase II subunit alpha	1

Data from ChEMBL 36 via Core Engine