Compound Detail

CHEMBL4066611

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N#Cc1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4066611
Phase	Preclinical
Structure Type	MOL
InChI Key	AGXGSLCFPQNJHA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

323.4

MW (Da)

4.31

ALogP

HBA

HBD

74.5

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.94

IC50 2 meas. best 5.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	EC50	6.94	6.755	116.0	2
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	5.93	5.925	1185.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	EC50	=	116.0	nM	6.94	Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus i...	29547272
Broad substrate specificity ATP-binding cassette transporter ABCG2	EC50	=	270.0	nM	6.57	Inhibition of human ABCG2 expressed in MDCK2 cells assessed as potentiation of i...	29547272
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	1185.0	nM	5.93	Inhibition of ABCG2 in human PLB-985 cells assessed as increase in accumulation ...	29547272
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	1210.0	nM	5.92	Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accum...	29547272

PubMed	DOI	Target Context	# Activities
29547272	10.1021/acs.jmedchem.7b01012	Broad substrate specificity ATP-binding cassette transporter ABCG2	11
29547272	10.1021/acs.jmedchem.7b01012	MDCK-II	3

Data from ChEMBL 36 via Core Engine