Compound Detail

CHEMBL3353415

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O=C1CC(c2ccccc2)Cc2c1c1c(n2CCc2ccccc2)-c2ccccc2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3353415
Phase	Preclinical
Structure Type	MOL
InChI Key	TVWQJFUJHKJNOV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.5

MW (Da)

5.85

ALogP

HBA

HBD

39.1

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.31

EC50 1 meas. best 6.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	EC50	6.31	6.31	490.0	1
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	6.31	6.31	490.0	1
Casein kinase II CHEMBL2095191	IC50	4.82	4.82	15000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	EC50	=	490.0	nM	6.31	Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux	36628850
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	490.0	nM	6.31	Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduc...	25272055
Casein kinase II	IC50	=	15000.0	nM	4.82	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