Compound Detail

CHEMBL261592

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Cc1cc2cc(Nc3ncnn4cc(-c5nnc(C)o5)c(C(C)C)c34)cnc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL261592
Phase	Preclinical
Structure Type	MOL
InChI Key	OOQXPATWSOGSAV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.4

MW (Da)

4.14

ALogP

HBA

HBD

109.8

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HUVEC CHEMBL613979	IC50	7.89	7.375	13.0	2
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.6	7.6	25.0	1
Vascular endothelial growth factor receptor 2 CHEMBL3337	IC50	7.28	7.28	53.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	7.11	7.11	78.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	6.57	6.57	268.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.18	5.18	6600.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.94	4.94	11500.0	1

Parameter	Value	Units	Species
AUC	9711.0	ng.hr.mL-1	Mus musculus
AUC	70696.08	ng.hr.mL-1	Mus musculus
AUC	4272.84	ng.hr.mL-1	Mus musculus
AUC	11653.2	ng.hr.mL-1	Mus musculus
AUC	287.0	uM	Rattus norvegicus
CL	8.5	mL.min-1.kg-1	Mus musculus
Cmax	1030.0	nM	Mus musculus
Cmax	2640.0	nM	Mus musculus
F	100.0	%	Mus musculus
F	68.0	%	Rattus norvegicus
MRT	2.7	hr	Mus musculus
T1/2	2.9	hr	Mus musculus
T1/2	2.5	hr	Mus musculus
Tmax	0.5	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HUVEC	IC50	=	13.0	nM	7.89	Antiproliferative activity against VEGF-induced HUVEC	18395443
Vascular endothelial growth factor receptor 2	IC50	=	25.0	nM	7.6	Inhibition of human VEGFR2	18395443
Vascular endothelial growth factor receptor 2	IC50	=	53.0	nM	7.28	Inhibition of mouse Flk1	18395443
Fibroblast growth factor receptor 1	IC50	=	78.0	nM	7.11	Inhibition of FGFR1	18395443
HUVEC	IC50	=	138.0	nM	6.86	Antiproliferative activity against bFGF-induced HUVEC	18395443
Vascular endothelial growth factor receptor 1	IC50	=	268.0	nM	6.57	Inhibition of VEGFR1	18395443
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	6600.0	nM	5.18	Inhibition of human ERG by patch clamp method	18395443
Cytochrome P450 3A4	IC50	=	11500.0	nM	4.94	Inhibition of CYP3A4	18395443

PubMed	DOI	Target Context	# Activities
18395443	10.1016/j.bmcl.2008.03.057	Mus musculus	17
18395443	10.1016/j.bmcl.2008.03.057	L2987	5
18395443	10.1016/j.bmcl.2008.03.057	Vascular endothelial growth factor receptor 2	2
18395443	10.1016/j.bmcl.2008.03.057	Rattus norvegicus	2
18395443	10.1016/j.bmcl.2008.03.057	NON-PROTEIN TARGET	2
18395443	10.1016/j.bmcl.2008.03.057	HUVEC	2
18395443	10.1016/j.bmcl.2008.03.057	No relevant target	2
18395443	10.1016/j.bmcl.2008.03.057	Voltage-gated inwardly rectifying potassium channel KCNH2	2
18395443	10.1016/j.bmcl.2008.03.057	Receptor tyrosine-protein kinase erbB-2	1
18395443	10.1016/j.bmcl.2008.03.057	Tyrosine-protein kinase Lck	1
18395443	10.1016/j.bmcl.2008.03.057	Protein kinase C alpha type	1
18395443	10.1016/j.bmcl.2008.03.057	Tyrosine-protein kinase JAK3	1
18395443	10.1016/j.bmcl.2008.03.057	Epidermal growth factor receptor	1
18395443	10.1016/j.bmcl.2008.03.057	Platelet-derived growth factor receptor beta	1
18395443	10.1016/j.bmcl.2008.03.057	Fibroblast growth factor receptor 1	1
18395443	10.1016/j.bmcl.2008.03.057	Vascular endothelial growth factor receptor 1	1
18395443	10.1016/j.bmcl.2008.03.057	NCI-N87	1
18395443	10.1016/j.bmcl.2008.03.057	Cytochrome P450 3A4	1
18395443	10.1016/j.bmcl.2008.03.057	Plasma	1

Data from ChEMBL 36 via Core Engine