Compound Detail

CHEMBL4090505

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COc1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4090505
Phase	Preclinical
Structure Type	MOL
InChI Key	KAENFKKOUQCPPE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

328.4

MW (Da)

4.44

ALogP

HBA

HBD

59.9

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.25

EC50 1 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	EC50	7.38	7.38	42.0	1
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	6.25	6.25	558.0	1
ATP-dependent translocase ABCB1 CHEMBL4302	IC50	5.26	5.26	5430.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	EC50	=	42.0	nM	7.38	Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus in...	28471656
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	558.0	nM	6.25	Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse...	28471656
ATP-dependent translocase ABCB1	IC50	=	5430.0	nM	5.26	Inhibition of ABCB1 in human A2780adr cells assessed as reduction in calcein AM ...	28471656

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

Data from ChEMBL 36 via Core Engine