Compound Detail

CHEMBL4854397

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COc1cc(C(=O)/C=C/c2ccc(OCCCNCCCCNCCCN)cc2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4854397
Phase	Preclinical
Structure Type	MOL
InChI Key	GZAFYQDBRQUKTD-JLHYYAGUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

499.6

MW (Da)

3.69

ALogP

HBA

HBD

104.1

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	4.69	4.69	20290.0	1
DU-145 CHEMBL613508	IC50	4.69	4.69	20610.0	1
HT-29 CHEMBL384	IC50	4.5	4.5	31760.0	1
PC-3 CHEMBL390	IC50	4.49	4.49	32650.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DU-145	IC50	=	20610.0	nM	4.69	Antiproliferative activity against human DU145 cells assessed as reduction in ce...	34116328
HCT-116	IC50	=	20290.0	nM	4.69	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	34116328
HT-29	IC50	=	31760.0	nM	4.5	Antiproliferative activity against human HT29 cells assessed as reduction in cel...	34116328
PC-3	IC50	=	32650.0	nM	4.49	Antiproliferative activity against human PC3 cells assessed as reduction in cell...	34116328

PubMed	DOI	Target Context	# Activities
34116328	10.1016/j.ejmech.2021.113586	DU-145	1
34116328	10.1016/j.ejmech.2021.113586	PC-3	1
34116328	10.1016/j.ejmech.2021.113586	HT-29	1
34116328	10.1016/j.ejmech.2021.113586	HCT-116	1

Data from ChEMBL 36 via Core Engine