Compound Detail

CHEMBL259690

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COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc4ccccc4cn3)cc1)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL259690
Phase	Preclinical
Structure Type	MOL
InChI Key	RJSOUZKIJXBVSO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

467.6

MW (Da)

5.11

ALogP

HBA

HBD

63.7

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATP-dependent translocase ABCB1 CHEMBL4302	IC50	6.11	6.0967	776.2	3
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	5.22	5.22	6025.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ATP-dependent translocase ABCB1	IC50	=	776.25	nM	6.11	Inhibition of human Pgp in A2780 cells after 30 mins by Hoechst 33342 assay	18083034
ATP-dependent translocase ABCB1	IC50	=	776.25	nM	6.11	Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 as...	18678495
ATP-dependent translocase ABCB1	IC50	=	851.14	nM	6.07	Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay	18083034
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	6025.6	nM	5.22	Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 ...	18678495

PubMed	DOI	Target Context	# Activities
18083034	10.1016/j.bmc.2007.11.057	ATP-dependent translocase ABCB1	2
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

Data from ChEMBL 36 via Core Engine