Compound Detail

CHEMBL4575180

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O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Br)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4575180
Phase	Preclinical
Structure Type	MOL
InChI Key	ZVLRLPQCUOHCMB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

431.3

MW (Da)

5.72

ALogP

HBA

HBD

36.1

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.95

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	6.95	6.39	112.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	112.0	nM	6.95	Inhibition of human ABCG2 expressed in baculovirus infected Sf9 cell membrane as...	27280693
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	687.0	nM	6.16	Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoec...	27280693
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	863.0	nM	6.06	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