Compound Detail

CHEMBL4099533

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CC(C)(C)OC(=O)c1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4099533
Phase	Preclinical
Structure Type	MOL
InChI Key	QKHVBGIOAYREBB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.5

MW (Da)

5.39

ALogP

HBA

HBD

77.0

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.52

EC50 1 meas. best 5.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	6.52	6.52	299.0	1
ATP-dependent translocase ABCB1 CHEMBL4302	IC50	6.48	6.48	334.0	1
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	EC50	5.81	5.81	1540.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	299.0	nM	6.52	Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse...	28471656
ATP-dependent translocase ABCB1	IC50	=	334.0	nM	6.48	Inhibition of ABCB1 in human A2780adr cells assessed as reduction in calcein AM ...	28471656
Broad substrate specificity ATP-binding cassette transporter ABCG2	EC50	=	1540.0	nM	5.81	Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus in...	28471656

PubMed	DOI	Target Context	# Activities
28471656	10.1021/acs.jmedchem.7b00441	Broad substrate specificity ATP-binding cassette transporter ABCG2	4
28471656	10.1021/acs.jmedchem.7b00441	ATP-dependent translocase ABCB1	2

Data from ChEMBL 36 via Core Engine