Compound Detail

CHEMBL234655

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O=C(NCCCN1CCCC1=O)c1cnccc1Nc1nc(-c2cc(Br)ccc2F)nc2nccnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL234655
Phase	Preclinical
Structure Type	MOL
InChI Key	GZOYOEIHAGHGFM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

565.4

MW (Da)

3.87

ALogP

HBA

HBD

125.9

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.49

EC50 1 meas. best 7.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
TGF-beta receptor type-1 CHEMBL4439	IC50	8.49	8.49	3.2	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	7.43	7.43	37.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	7.33	7.33	47.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	IC50	7.23	7.23	59.0	1
Hepatitis C virus CHEMBL379	EC50	7.19	7.19	64.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	6.91	6.91	123.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.85	6.85	140.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	4.98	4.98	10500.0	1

Parameter	Value	Units	Species
AUC	6965.0	ng.hr.mL-1	Mus musculus
AUC	309.0	ng.hr.mL-1	Mus musculus
AUC	1119.0	ng.hr.mL-1	Mus musculus
AUC	332.0	ng.hr.mL-1	Mus musculus
AUC	1262.0	ng.hr.mL-1	Mus musculus
AUC	7973.0	ng.hr.mL-1	Mus musculus
Cmax	7175.32	nM	Mus musculus
Cmax	1199.13	nM	Mus musculus
Cmax	389.1	nM	Mus musculus
T1/2	2.9	hr	Mus musculus
T1/2	3.4	hr	Mus musculus
T1/2	3.5	hr	Mus musculus
Tmax	0.5	hr	Mus musculus
Tmax	0.5	hr	Mus musculus
Tmax	0.5	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
TGF-beta receptor type-1	IC50	=	3.2	nM	8.49	Inhibition of TGFBR1	17289388
Mitogen-activated protein kinase 9	IC50	=	37.0	nM	7.43	Inhibition of human JNK2	17289388
Vascular endothelial growth factor receptor 1	IC50	=	47.0	nM	7.33	Inhibition of human VEGFR1	17289388
Mitogen-activated protein kinase 10	IC50	=	59.0	nM	7.23	Inhibition of human JNK3	17289388
Hepatitis C virus	EC50	=	64.0	nM	7.19	Antiviral activity against HCV in Huh7-Rep cells by luciferase assay	17289388
Vascular endothelial growth factor receptor 3	IC50	=	123.0	nM	6.91	Inhibition of human VEGFR3	17289388
Vascular endothelial growth factor receptor 2	IC50	=	140.0	nM	6.85	Inhibition of human VEGFR2	17289388
Mitogen-activated protein kinase 8	IC50	=	10500.0	nM	4.98	Inhibition of JNK1	17289388

PubMed	DOI	Target Context	# Activities
17289388	10.1016/j.bmcl.2007.01.046	Heart	11
17289388	10.1016/j.bmcl.2007.01.046	Plasma	11
17289388	10.1016/j.bmcl.2007.01.046	Liver	10
17289388	10.1016/j.bmcl.2007.01.046	Hepatitis C virus	4
17289388	10.1016/j.bmcl.2007.01.046	ADMET	2
17289388	10.1016/j.bmcl.2007.01.046	Unchecked	2
17289388	10.1016/j.bmcl.2007.01.046	MT4	1
17289388	10.1016/j.bmcl.2007.01.046	Bovine viral diarrhea virus 1	1
17289388	10.1016/j.bmcl.2007.01.046	TGF-beta receptor type-1	1
17289388	10.1016/j.bmcl.2007.01.046	Mitogen-activated protein kinase 9	1
17289388	10.1016/j.bmcl.2007.01.046	Mitogen-activated protein kinase 10	1
17289388	10.1016/j.bmcl.2007.01.046	Vascular endothelial growth factor receptor 1	1
17289388	10.1016/j.bmcl.2007.01.046	Vascular endothelial growth factor receptor 2	1
17289388	10.1016/j.bmcl.2007.01.046	Vascular endothelial growth factor receptor 3	1
17289388	10.1016/j.bmcl.2007.01.046	Mitogen-activated protein kinase 8	1

Data from ChEMBL 36 via Core Engine