Compound Detail

CHEMBL4228628

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COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCCCC(=O)NCCCCN(CCCN)CCCCN

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4228628
Phase	Preclinical
Structure Type	MOL
InChI Key	XGIUDCUGJCHGRP-WYMLVPIESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

628.8

MW (Da)

4.06

ALogP

HBA

HBD

147.6

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	4.22	4.22	60600.0	1
HT-29 CHEMBL384	IC50	4.13	4.13	74700.0	1
HCT-116 CHEMBL394	IC50	4.13	4.13	73600.0	1
DU-145 CHEMBL613508	IC50	4.08	4.08	82300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	60600.0	nM	4.22	Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay	28838697
HCT-116	IC50	=	73600.0	nM	4.13	Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay	28838697
HT-29	IC50	=	74700.0	nM	4.13	Antiproliferative activity against human HT-29 cells after 48 hrs by MTT assay	28838697
DU-145	IC50	=	82300.0	nM	4.08	Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay	28838697

PubMed	DOI	Target Context	# Activities
28838697	10.1016/j.bmcl.2017.08.024	DU-145	1
28838697	10.1016/j.bmcl.2017.08.024	PC-3	1
28838697	10.1016/j.bmcl.2017.08.024	HCT-116	1
28838697	10.1016/j.bmcl.2017.08.024	HT-29	1

Data from ChEMBL 36 via Core Engine