Compound Detail

CHEMBL4205744

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CCCC(C)n1ccnc1/C=C/C(=O)/C=C/c1nc2ccccc2n1C(C)CCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4205744
Phase	Preclinical
Structure Type	MOL
InChI Key	VMTBVKUNTWYHGV-WXUKJITCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.6

MW (Da)

6.25

ALogP

HBA

HBD

52.7

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PWR-1E CHEMBL4296487	IC50	7.4	7.4	40.0	1
PC-3 CHEMBL390	IC50	6.85	6.85	140.0	1
DU-145 CHEMBL613508	IC50	6.55	6.55	280.0	1
LNCaP CHEMBL612518	IC50	6.43	6.43	370.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PWR-1E	IC50	=	40.0	nM	7.4	Antiproliferative activity against human PWR-1E cells expressing androgen recept...	28601720
PC-3	IC50	=	140.0	nM	6.85	Antiproliferative activity against human PC3 cells assessed as decrease in cell ...	28601720
DU-145	IC50	=	280.0	nM	6.55	Antiproliferative activity against human DU145 cells assessed as decrease in cel...	28601720
LNCaP	IC50	=	370.0	nM	6.43	Antiproliferative activity against human LNCAP cells assessed as decrease in cel...	28601720

PubMed	DOI	Target Context	# Activities
28601720	10.1016/j.ejmech.2017.05.062	PC-3	2
28601720	10.1016/j.ejmech.2017.05.062	DU-145	2
28601720	10.1016/j.ejmech.2017.05.062	LNCaP	2
28601720	10.1016/j.ejmech.2017.05.062	PWR-1E	2

Data from ChEMBL 36 via Core Engine