Compound Detail

CHEMBL4282731

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COc1ccc(-c2oc3ccccc3c(=O)c2OCCCN2CCOCC2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4282731
Phase	Preclinical
Structure Type	MOL
InChI Key	VWLLIKKXTTYGTL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.5

MW (Da)

3.58

ALogP

HBA

HBD

70.4

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	4.96	4.96	10900.0	2
LNCaP CHEMBL612518	IC50	4.83	4.83	14900.0	2
DU-145 CHEMBL613508	IC50	4.41	4.41	38600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	10900.0	nM	4.96	Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay	30165345
PC-3	IC50	=	10900.0	nM	4.96	Antiproliferative activity against human PC3 cells after 3 days by WST1 assay	27476422
LNCaP	IC50	=	14900.0	nM	4.83	Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay	30165345
LNCaP	IC50	=	14900.0	nM	4.83	Antiproliferative activity against human LNCAP cells after 3 days by WST1 assay	27476422
DU-145	IC50	=	38600.0	nM	4.41	Antiproliferative activity against human DU145 cells after 3 days by WST-1 assay	30165345

PubMed	DOI	Target Context	# Activities
27476422	10.1016/j.bmcl.2016.07.050	PC-3	2
27476422	10.1016/j.bmcl.2016.07.050	LNCaP	2
30165345	10.1016/j.ejmech.2018.08.047	PC-3	1
30165345	10.1016/j.ejmech.2018.08.047	DU-145	1
30165345	10.1016/j.ejmech.2018.08.047	LNCaP	1

Data from ChEMBL 36 via Core Engine