Compound Detail

CHEMBL3764197

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COc1cc(OC)c2c(=O)cc(N3CCN(Cc4cccc([N+](=O)[O-])c4)CC3)oc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3764197
Phase	Preclinical
Structure Type	MOL
InChI Key	QIQXLKWHDJYWCH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.4

MW (Da)

3.04

ALogP

HBA

HBD

98.3

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Multidrug resistance-associated protein 1 CHEMBL3004	IC50	4.73	4.73	18800.0	1
ATP-dependent translocase ABCB1 CHEMBL4302	IC50	4.48	4.48	32800.0	1
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	4.42	4.42	38200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Multidrug resistance-associated protein 1	IC50	=	18800.0	nM	4.73	Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of ca...	26774038
ATP-dependent translocase ABCB1	IC50	=	32800.0	nM	4.48	Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM eff...	26774038
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	38200.0	nM	4.42	Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay	26774038

PubMed	DOI	Target Context	# Activities
26774038	10.1016/j.ejmech.2015.12.010	Multidrug resistance-associated protein 1	2
26774038	10.1016/j.ejmech.2015.12.010	ATP-dependent translocase ABCB1	2
26774038	10.1016/j.ejmech.2015.12.010	Broad substrate specificity ATP-binding cassette transporter ABCG2	2

Data from ChEMBL 36 via Core Engine