Compound Detail

CHEMBL4098154

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCC(C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1ccccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4098154
Phase	Preclinical
Structure Type	MOL
InChI Key	KRAQQWHARAYJGE-IUZWNJTNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

307.4

MW (Da)

4.10

ALogP

HBA

HBD

47.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LNCaP CHEMBL612518	IC50	6.55	6.55	280.0	1
PWR-1E CHEMBL4296487	IC50	6.39	6.39	410.0	1
PC-3 CHEMBL390	IC50	6.16	6.16	700.0	1
DU-145 CHEMBL613508	IC50	6.05	6.05	890.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	IC50	=	280.0	nM	6.55	Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay	28388523
PWR-1E	IC50	=	410.0	nM	6.39	Antiproliferative activity against human PWR-1E cells after 3 days by WST-1 assa...	28388523
PC-3	IC50	=	700.0	nM	6.16	Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay	28388523
DU-145	IC50	=	890.0	nM	6.05	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