Compound Detail

CHEMBL3353413

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CC1CC(=O)c2c3c(n(C(C)C)c2C1)-c1ccccc1C3=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3353413
Phase	Preclinical
Structure Type	MOL
InChI Key	KLZHCUVZHUIBOR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

293.4

MW (Da)

4.05

ALogP

HBA

HBD

39.1

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.77

Ki 1 meas. best 7.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Casein kinase 2 CHEMBL3832943	Ki	7.57	7.57	27.0	1
Casein kinase II CHEMBL2095191	IC50	6.77	6.77	170.0	1
Casein kinase 2 CHEMBL3832943	IC50	6.77	6.77	170.0	1
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	5.39	5.39	4100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Casein kinase 2	Ki	=	27.0	nM	7.57	Binding affinity to CK2 (unknown origin) assessed as inhibition constant	36745746
Casein kinase II	IC50	=	170.0	nM	6.77	Inhibition of human recombinant CK2a1/CK2b holoenzyme expressed in Escherichia c...	25272055
Casein kinase 2	IC50	=	170.0	nM	6.77	Inhibition of CK2 (unknown origin)	36745746
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	4100.0	nM	5.39	Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduc...	25272055

PubMed	DOI	Target Context	# Activities
25272055	10.1021/jm500943z	Casein kinase II	2
25272055	10.1021/jm500943z	Broad substrate specificity ATP-binding cassette transporter ABCG2	2
36745746	10.1021/acs.jmedchem.2c01523	Casein kinase 2	2
25272055	10.1021/jm500943z	Unchecked	1
25272055	10.1021/jm500943z	HEK293	1

Data from ChEMBL 36 via Core Engine