Compound Detail

CHEMBL4089579

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N#Cc1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4089579
Phase	Preclinical
Structure Type	MOL
InChI Key	BYMLDJJNFGPNNT-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 7.07

IC50 1 meas. best 6.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	EC50	7.07	6.765	85.0	2
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	6.97	6.97	108.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	EC50	=	85.0	nM	7.07	Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as potenti...	28471656
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	108.0	nM	6.97	Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse...	28471656
Broad substrate specificity ATP-binding cassette transporter ABCG2	EC50	=	350.0	nM	6.46	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	6
28471656	10.1021/acs.jmedchem.7b00441	MDCK-II	4
28471656	10.1021/acs.jmedchem.7b00441	ADMET	1

Data from ChEMBL 36 via Core Engine