Compound Detail

CHEMBL4568473

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COc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(Cl)c(Cl)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4568473
Phase	Preclinical
Structure Type	MOL
InChI Key	FNIAXWJVSPYSER-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.4

MW (Da)

6.27

ALogP

HBA

HBD

45.3

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	7.42	6.8275	38.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	38.0	nM	7.42	Inhibition of human ABCG2 expressed in baculovirus infected Sf9 cell membrane as...	27280693
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	206.0	nM	6.69	Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in pheo...	27280693
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	238.0	nM	6.62	Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoec...	27280693
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	262.0	nM	6.58	Inhibition of human ABCG2 expressed in baculovirus infected Sf9 cell membrane as...	27280693

PubMed	DOI	Target Context	# Activities
27280693	10.1021/acs.jmedchem.6b00035	Broad substrate specificity ATP-binding cassette transporter ABCG2	10
27280693	10.1021/acs.jmedchem.6b00035	MDCK-II	2
27280693	10.1021/acs.jmedchem.6b00035	Unchecked	2
27280693	10.1021/acs.jmedchem.6b00035	ATP-dependent translocase ABCB1	1

Data from ChEMBL 36 via Core Engine