Compound Detail

CHEMBL4216894

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Cc1nc(C(F)(F)F)c(/C=C/C(=O)/C=C/c2nc3ccccc3n2C(C)C)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4216894
Phase	Preclinical
Structure Type	MOL
InChI Key	PSLCRAIRFZHZOM-GFULKKFKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

405.4

MW (Da)

5.70

ALogP

HBA

HBD

47.8

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PWR-1E CHEMBL4296487	IC50	7.3	7.3	50.0	1
LNCaP CHEMBL612518	IC50	6.52	6.52	300.0	1
PC-3 CHEMBL390	IC50	6.47	6.47	340.0	1
DU-145 CHEMBL613508	IC50	6.24	6.24	570.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PWR-1E	IC50	=	50.0	nM	7.3	Antiproliferative activity against human PWR-1E cells expressing androgen recept...	28601720
LNCaP	IC50	=	300.0	nM	6.52	Antiproliferative activity against human LNCAP cells assessed as decrease in cel...	28601720
PC-3	IC50	=	340.0	nM	6.47	Antiproliferative activity against human PC3 cells assessed as decrease in cell ...	28601720
DU-145	IC50	=	570.0	nM	6.24	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