Compound Detail

CHEMBL4069428

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Cc1cc(Nc2ccc(C#N)cc2)nc(-c2ccccc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4069428
Phase	Preclinical
Structure Type	MOL
InChI Key	DOADUGSFXRAUQJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

286.3

MW (Da)

4.07

ALogP

HBA

HBD

61.6

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.89

EC50 1 meas. best 5.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	6.89	6.805	128.0	2
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	EC50	5.61	5.61	2460.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	128.0	nM	6.89	Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse...	28471656
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	189.0	nM	6.72	Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as redu...	33454462
Broad substrate specificity ATP-binding cassette transporter ABCG2	EC50	=	2460.0	nM	5.61	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	MDCK-II	2
33454462	10.1016/j.ejmech.2020.113045	Broad substrate specificity ATP-binding cassette transporter ABCG2	2
28471656	10.1021/acs.jmedchem.7b00441	ADMET	1

Data from ChEMBL 36 via Core Engine