Compound Detail

CHEMBL3353417

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COc1cccc(CCn2c3c(c4c2-c2ccccc2C4=O)C(=O)CCC3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3353417
Phase	Preclinical
Structure Type	MOL
InChI Key	LOIVDCFVCNLNCO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.4

MW (Da)

4.47

ALogP

HBA

HBD

48.3

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.51

EC50 1 meas. best 6.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	EC50	6.51	6.51	310.0	1
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	6.51	6.51	310.0	1
Casein kinase II CHEMBL2095191	IC50	5.29	5.29	5100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	EC50	=	310.0	nM	6.51	Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux	36628850
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	310.0	nM	6.51	Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduc...	25272055
Casein kinase II	IC50	=	5100.0	nM	5.29	Inhibition of human recombinant CK2a1/CK2b holoenzyme expressed in Escherichia c...	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
36628850	10.1016/j.ejmech.2022.115070	Broad substrate specificity ATP-binding cassette transporter ABCG2	2
25272055	10.1021/jm500943z	Unchecked	1
25272055	10.1021/jm500943z	HEK293	1
25272055	10.1021/jm500943z	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine