Compound Detail

CHEMBL4764020

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N#Cc1ccc(Nc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4764020
Phase	Preclinical
Structure Type	MOL
InChI Key	TUFFINIHFZRIKU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

348.4

MW (Da)

5.43

ALogP

HBA

HBD

61.6

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 7.39

IC50 1 meas. best 5.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	EC50	7.39	7.39	40.5	1
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	5.36	5.36	4410.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	EC50	=	40.5	nM	7.39	Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as pote...	33454462
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	4410.0	nM	5.36	Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as redu...	33454462

PubMed	DOI	Target Context	# Activities
33454462	10.1016/j.ejmech.2020.113045	Broad substrate specificity ATP-binding cassette transporter ABCG2	6
33454462	10.1016/j.ejmech.2020.113045	ATP-dependent translocase ABCB1	2
33454462	10.1016/j.ejmech.2020.113045	Multidrug resistance-associated protein 1	2
33454462	10.1016/j.ejmech.2020.113045	MDCK-II	2
33454462	10.1016/j.ejmech.2020.113045	ADMET	1

Data from ChEMBL 36 via Core Engine