Compound Detail

CHEMBL4875810

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COc1cccc(CCn2c3c(c4c(O)cccc42)C(=O)c2ccccc2-3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4875810
Phase	Preclinical
Structure Type	MOL
InChI Key	YCDWMFFYKRLDQW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

369.4

MW (Da)

4.81

ALogP

HBA

HBD

51.5

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.73

IC50 1 meas. best 6.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	Ki	6.73	6.62	188.0	3
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	6.13	6.13	732.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	Ki	=	188.0	nM	6.73	Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki...	33223263
Broad substrate specificity ATP-binding cassette transporter ABCG2	Ki	=	250.0	nM	6.6	Non-competitive inhibition of human ABCG2 transfected in human HEK293 cells asse...	33223263
Broad substrate specificity ATP-binding cassette transporter ABCG2	Ki	=	294.0	nM	6.53	Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki...	33223263
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	732.0	nM	6.13	Inhibition of human ABCG2 transfected in human HEK293 cells assessed as inhibiti...	33223263

PubMed	DOI	Target Context	# Activities
33223263	10.1016/j.ejmech.2020.113017	Broad substrate specificity ATP-binding cassette transporter ABCG2	4

Data from ChEMBL 36 via Core Engine