Compound Detail

CHEMBL4286004

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COc1ccc2c(=O)c(OCCCCCN3CCCC3)c(-c3ccc(OC)c(OC)c3)oc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4286004
Phase	Preclinical
Structure Type	MOL
InChI Key	YTQPAJZCWRSPTQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

467.6

MW (Da)

5.13

ALogP

HBA

HBD

70.4

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	6.27	6.27	540.0	1
LNCaP CHEMBL612518	IC50	5.2	5.2	6300.0	1
DU-145 CHEMBL613508	IC50	4.81	4.81	15400.0	1
MCF-10A CHEMBL614321	IC50	4.45	4.45	35690.0	1

Parameter	Value	Units	Species
AUC	2947.61	ng.hr.mL-1	Rattus norvegicus
AUC	3032.42	ng.hr.mL-1	Rattus norvegicus
Cmax	367.44	nM	Rattus norvegicus
MRT	13.08	hr	Rattus norvegicus
T1/2	9.39	hr	Rattus norvegicus
Tmax	3.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	540.0	nM	6.27	Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay	30165345
LNCaP	IC50	=	6300.0	nM	5.2	Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay	30165345
DU-145	IC50	=	15400.0	nM	4.81	Antiproliferative activity against human DU145 cells after 3 days by WST-1 assay	30165345
MCF-10A	IC50	=	35690.0	nM	4.45	Cytotoxicity against human MCF10A cells assessed as decrease in cell viability a...	30165345

PubMed	DOI	Target Context	# Activities
30165345	10.1016/j.ejmech.2018.08.047	Rattus norvegicus	13
30165345	10.1016/j.ejmech.2018.08.047	PC-3	8
30165345	10.1016/j.ejmech.2018.08.047	DU-145	1
30165345	10.1016/j.ejmech.2018.08.047	LNCaP	1
30165345	10.1016/j.ejmech.2018.08.047	MCF-10A	1
30165345	10.1016/j.ejmech.2018.08.047	PWR-1E	1

Data from ChEMBL 36 via Core Engine