Compound Detail

CHEMBL1082829

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CCCCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1082829
Phase	Preclinical
Structure Type	MOL
InChI Key	HJYJEONSUZVOQP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.6

MW (Da)

5.58

ALogP

HBA

HBD

61.1

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.3

EC50 2 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HUVEC CHEMBL613979	EC50	9.22	9.22	0.6	1
Aorta CHEMBL613606	EC50	8.92	8.92	1.2	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	8.3	8.3	5.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.0	7.81	10.0	2
Angiopoietin-1 receptor CHEMBL4128	IC50	8.0	8.0	10.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	7.55	7.55	28.0	1

Parameter	Value	Units	Species
AUC	1159.0	ng.hr.mL-1	Rattus norvegicus
AUC	1889.0	ng.hr.mL-1	Rattus norvegicus
CL	15.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	544.17	nM	Rattus norvegicus
F	16.0	%	Rattus norvegicus
T1/2	1.5	hr	Rattus norvegicus
T1/2	2.8	hr	Rattus norvegicus
Vd	2.0	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HUVEC	EC50	=	0.6	nM	9.22	Inhibition of capillary tube formation in HUVEC	20430619
Aorta	EC50	=	1.2	nM	8.92	Ex vivo antiangiogenic activity in rat aortic ring assessed as inhibition of VEG...	20430619
Vascular endothelial growth factor receptor 3	IC50	=	5.0	nM	8.3	Inhibition of VEGFR3 at 3 uM	20430619
Angiopoietin-1 receptor	IC50	=	10.0	nM	8.0	Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements	20430619
Vascular endothelial growth factor receptor 2	IC50	=	10.0	nM	8.0	Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC	20430619
Vascular endothelial growth factor receptor 2	IC50	=	24.0	nM	7.62	Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurement...	20430619
Vascular endothelial growth factor receptor 1	IC50	=	28.0	nM	7.55	Inhibition of VEGFR1 at 3 uM	20430619

PubMed	DOI	Target Context	# Activities
20430619	10.1016/j.bmcl.2010.04.021	Rattus norvegicus	8
20430619	10.1016/j.bmcl.2010.04.021	Unchecked	5
20430619	10.1016/j.bmcl.2010.04.021	SVR	3
20430619	10.1016/j.bmcl.2010.04.021	Vascular endothelial growth factor receptor 2	2
20430619	10.1016/j.bmcl.2010.04.021	HUVEC	2
20430619	10.1016/j.bmcl.2010.04.021	Plasma	2
20430619	10.1016/j.bmcl.2010.04.021	Fibroblast growth factor receptor 3	1
20430619	10.1016/j.bmcl.2010.04.021	Tyrosine-protein kinase Lyn	1
20430619	10.1016/j.bmcl.2010.04.021	Tyrosine-protein kinase Lck	1
20430619	10.1016/j.bmcl.2010.04.021	Tyrosine-protein kinase Fyn	1
20430619	10.1016/j.bmcl.2010.04.021	Tyrosine-protein kinase Yes	1
20430619	10.1016/j.bmcl.2010.04.021	Tyrosine-protein kinase Blk	1
20430619	10.1016/j.bmcl.2010.04.021	Epidermal growth factor receptor	1
20430619	10.1016/j.bmcl.2010.04.021	Insulin receptor	1
20430619	10.1016/j.bmcl.2010.04.021	Serine/threonine-protein kinase Chk1	1
20430619	10.1016/j.bmcl.2010.04.021	Glycogen synthase kinase-3 beta	1
20430619	10.1016/j.bmcl.2010.04.021	Dual specificity mitogen-activated protein kinase kinase 1	1
20430619	10.1016/j.bmcl.2010.04.021	Vascular endothelial growth factor receptor 1	1
20430619	10.1016/j.bmcl.2010.04.021	Platelet-derived growth factor receptor beta	1
20430619	10.1016/j.bmcl.2010.04.021	ADMET	1

Data from ChEMBL 36 via Core Engine