Compound Detail

CHEMBL239691

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COc1ccc(/C=C/C(=O)c2ccc(N3CCNCC3)cc2)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL239691
Phase	Preclinical
Structure Type	MOL
InChI Key	ZVTIOYLEKGQWRC-UXBLZVDNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

352.4

MW (Da)

3.01

ALogP

HBA

HBD

50.8

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	4.87	4.87	13400.0	1
MCF7 CHEMBL387	IC50	4.79	4.75	16300.0	3
ADMET CHEMBL612558	IC50	4.65	4.65	22200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	13400.0	nM	4.87	Antiproliferative activity against human HCT116 cells	17804245
MCF7	IC50	=	16300.0	nM	4.79	Antiproliferative activity against human MCF7 cells	17804245
MCF7	IC50	=	16400.0	nM	4.79	Antiproliferative activity against wild type human MCF7 cells after 72 hrs by MT...	17964170
MCF7	IC50	=	21500.0	nM	4.67	Antiproliferative activity against adriamycin resistant human MCF7 cells after 7...	17964170
ADMET	IC50	=	22200.0	nM	4.65	Antiproliferative activity against human CCL186 cells	17804245

PubMed	DOI	Target Context	# Activities
17964170	10.1016/j.bmc.2007.10.006	ATP-dependent translocase ABCB1	3
17804245	10.1016/j.bmc.2007.07.042	MCF7	2
17804245	10.1016/j.bmc.2007.07.042	HCT-116	2
17964170	10.1016/j.bmc.2007.10.006	MCF7	2
17804245	10.1016/j.bmc.2007.07.042	ADMET	1
17964170	10.1016/j.bmc.2007.10.006	Broad substrate specificity ATP-binding cassette transporter ABCG2	1

Data from ChEMBL 36 via Core Engine