Compound Detail

CHEMBL4204189

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CCCn1c(/C=C/C(=O)/C=C/c2ccccn2)nc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4204189
Phase	Preclinical
Structure Type	MOL
InChI Key	OLWXCLMVGRHTIE-AQASXUMVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.4

MW (Da)

4.14

ALogP

HBA

HBD

47.8

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PWR-1E CHEMBL4296487	IC50	7.7	7.7	20.0	1
LNCaP CHEMBL612518	IC50	6.77	6.77	170.0	1
PC-3 CHEMBL390	IC50	6.6	6.6	250.0	1
DU-145 CHEMBL613508	IC50	6.5	6.5	320.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PWR-1E	IC50	=	20.0	nM	7.7	Antiproliferative activity against human PWR-1E cells expressing androgen recept...	28601720
LNCaP	IC50	=	170.0	nM	6.77	Antiproliferative activity against human LNCAP cells assessed as decrease in cel...	28601720
PC-3	IC50	=	250.0	nM	6.6	Antiproliferative activity against human PC3 cells assessed as decrease in cell ...	28601720
DU-145	IC50	=	320.0	nM	6.5	Antiproliferative activity against human DU145 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