Compound Detail

CHEMBL379858

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Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCNCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL379858
Phase	Preclinical
Structure Type	MOL
InChI Key	GKPYOIONIPTTMQ-NHFJDJAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.4

MW (Da)

3.40

ALogP

HBA

HBD

85.2

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 14 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B16 CHEMBL381	IC50	5.77	5.77	1700.0	1
Glycogen synthase kinase-3 CHEMBL2095188	IC50	5.3	5.3	5000.0	1
HEK293 CHEMBL614818	IC50	5.3	5.3	5000.0	1
Aryl hydrocarbon receptor CHEMBL3201	IC50	5.28	5.28	5200.0	1
MDA-MB-231 CHEMBL400	IC50	5.28	5.28	5300.0	1
Huh-7 CHEMBL614039	IC50	5.28	5.28	5300.0	1
HCT-116 CHEMBL394	IC50	5.27	5.27	5400.0	1
BP8 CHEMBL613843	IC50	5.25	5.25	5600.0	1
A549 CHEMBL392	IC50	5.23	5.23	5900.0	1
PC-3 CHEMBL390	IC50	5.21	5.21	6100.0	1
SH-SY5Y CHEMBL614910	IC50	5.21	5.06	6200.0	3
HT-29 CHEMBL384	IC50	5.2	5.2	6300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B16	IC50	=	1700.0	nM	5.77	Survival of mouse F1 cells after 48 hrs by MTS reduction assay	16854069
HEK293	IC50	=	5000.0	nM	5.3	Survival of human HEK293 cells after 48 hrs by MTS reduction assay	16854069
Glycogen synthase kinase-3	IC50	=	5000.0	nM	5.3	Inhibition of porcine brain GSK3alpha/beta	16854069
Huh-7	IC50	=	5300.0	nM	5.28	Survival of human Huh7 cells after 48 hrs by MTS reduction assay	16854069
Aryl hydrocarbon receptor	IC50	=	5200.0	nM	5.28	Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay	16854069
MDA-MB-231	IC50	=	5300.0	nM	5.28	Survival of human MDA-MB-231 cells after 48 hrs by MTS reduction assay	16854069
HCT-116	IC50	=	5400.0	nM	5.27	Survival of human HCT116 cells after 48 hrs by MTS reduction assay	16854069
BP8	IC50	=	5600.0	nM	5.25	Survival of mouse AhR -/- BP8 cells after 48 hrs by MTS reduction assay	16854069
A549	IC50	=	5900.0	nM	5.23	Survival of human A549 cells after 48 hrs by MTS reduction assay	16854069
PC-3	IC50	=	6100.0	nM	5.21	Survival of human PC3 cells after 48 hrs by MTS reduction assay	16854069
SH-SY5Y	IC50	=	6200.0	nM	5.21	Survival of human SH-SY5Y cells after 48 hrs by MTS reduction assay	16854069
HT-29	IC50	=	6300.0	nM	5.2	Survival of human HT29 cells after 48 hrs by MTS reduction assay	16854069
SH-SY5Y	IC50	=	10300.0	nM	4.99	Death of human SH-SY5Y cells in presence of 20 uM Q-VD-OPh by MTS reduction assa...	16854069
SH-SY5Y	IC50	=	10500.0	nM	4.98	Survival of human SH-SY5Y cells after 24 hrs by MTS reduction assay	16854069

PubMed	DOI	Target Context	# Activities
16854069	10.1021/jm060314i	SH-SY5Y	6
16854069	10.1021/jm060314i	HEK293	1
16854069	10.1021/jm060314i	Huh-7	1
16854069	10.1021/jm060314i	B16	1
16854069	10.1021/jm060314i	BP8	1
16854069	10.1021/jm060314i	Aryl hydrocarbon receptor	1
16854069	10.1021/jm060314i	PC-3	1
16854069	10.1021/jm060314i	A549	1
16854069	10.1021/jm060314i	MDA-MB-231	1
16854069	10.1021/jm060314i	HCT-116	1
16854069	10.1021/jm060314i	HT-29	1
16854069	10.1021/jm060314i	Glycogen synthase kinase-3	1
16854069	10.1021/jm060314i	Cyclin-dependent kinase 5/CDK5 activator 1	1
16854069	10.1021/jm060314i	Unchecked	1

Data from ChEMBL 36 via Core Engine