Compound Detail

CHEMBL471170

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COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3)cc1)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL471170
Phase	Preclinical
Structure Type	MOL
InChI Key	WQFANMYSSGNEFC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.5

MW (Da)

4.56

ALogP

HBA

HBD

50.8

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATP-dependent translocase ABCB1 CHEMBL4302	IC50	5.39	5.355	4100.0	2
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	4.61	4.61	24547.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ATP-dependent translocase ABCB1	IC50	=	4100.0	nM	5.39	Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resista...	19250834
ATP-dependent translocase ABCB1	IC50	=	4786.3	nM	5.32	Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 as...	18678495
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	24547.09	nM	4.61	Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 ...	18678495

PubMed	DOI	Target Context	# Activities
18678495	10.1016/j.bmc.2008.07.034	ATP-dependent translocase ABCB1	1
18678495	10.1016/j.bmc.2008.07.034	Broad substrate specificity ATP-binding cassette transporter ABCG2	1
19250834	10.1016/j.bmc.2009.01.072	ATP-dependent translocase ABCB1	1

Data from ChEMBL 36 via Core Engine