Compound Detail

CHEMBL3092482

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc(-c2nc(Nc3cccc(Br)c3)c3ccccc3n2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3092482
Phase	Preclinical
Structure Type	MOL
InChI Key	FMKANKXZEZVIRT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.3

MW (Da)

5.82

ALogP

HBA

HBD

56.3

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	6.54	6.47	290.0	2
ATP-dependent translocase ABCB1 CHEMBL4302	IC50	4.93	4.93	11760.0	1
Multidrug resistance-associated protein 1 CHEMBL3004	IC50	4.85	4.85	14090.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	290.0	nM	6.54	Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accu...	24184213
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	400.0	nM	6.4	Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A acc...	24184213
ATP-dependent translocase ABCB1	IC50	=	11760.0	nM	4.93	Inhibition of MDR1 in human doxorubicin-resistant A2780adr cells assessed as Cal...	24184213
Multidrug resistance-associated protein 1	IC50	=	14090.0	nM	4.85	Inhibition of MRP1 in human 2008 cells assessed as Calcein AM accumulation treat...	24184213

PubMed	DOI	Target Context	# Activities
24184213	10.1016/j.bmc.2013.10.007	Multidrug resistance-associated protein 1	2
24184213	10.1016/j.bmc.2013.10.007	ATP-dependent translocase ABCB1	2
24184213	10.1016/j.bmc.2013.10.007	Broad substrate specificity ATP-binding cassette transporter ABCG2	2

Data from ChEMBL 36 via Core Engine