Compound Detail

CHEMBL4104463

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CCC(C)n1ccnc1/C=C/C(=O)/C=C/C=C/c1nccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4104463
Phase	Preclinical
Structure Type	MOL
InChI Key	QGTGKILJKYYJTI-SFYXYOTASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

313.4

MW (Da)

4.16

ALogP

HBA

HBD

47.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PWR-1E CHEMBL4296487	IC50	6.24	6.24	570.0	1
LNCaP CHEMBL612518	IC50	6.13	6.13	740.0	1
PC-3 CHEMBL390	IC50	5.94	5.94	1160.0	1
DU-145 CHEMBL613508	IC50	5.93	5.93	1170.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PWR-1E	IC50	=	570.0	nM	6.24	Antiproliferative activity against human PWR-1E cells after 3 days by WST-1 assa...	28388523
LNCaP	IC50	=	740.0	nM	6.13	Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay	28388523
PC-3	IC50	=	1160.0	nM	5.94	Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay	28388523
DU-145	IC50	=	1170.0	nM	5.93	Antiproliferative activity against human DU145 cells after 3 days by WST-1 assay	28388523

PubMed	DOI	Target Context	# Activities
28388523	10.1016/j.ejmech.2017.03.067	PC-3	2
28388523	10.1016/j.ejmech.2017.03.067	DU-145	2
28388523	10.1016/j.ejmech.2017.03.067	LNCaP	2
28388523	10.1016/j.ejmech.2017.03.067	PWR-1E	2

Data from ChEMBL 36 via Core Engine