Compound Detail

CHEMBL258015

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CO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL258015
Phase	Preclinical
Structure Type	MOL
InChI Key	UGGGUUOMJJSLOR-FJEPWZHXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.6

MW (Da)

4.56

ALogP

HBA

HBD

73.4

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.4

EC50 3 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HUVEC CHEMBL613979	EC50	9.0	9.0	1.0	1
Rattus norvegicus CHEMBL376	EC50	8.52	8.52	3.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.4	8.275	4.0	2
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	8.1	8.1	8.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	8.0	8.0	10.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	7.52	7.52	30.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.37	7.37	43.0	1
A-375 CHEMBL613859	EC50	7.16	7.16	70.0	1

Parameter	Value	Units	Species
AUC	2762.0	ng.hr.mL-1	Rattus norvegicus
AUC	9055.0	ng.hr.mL-1	Rattus norvegicus
CL	6.5	mL.min-1.kg-1	Rattus norvegicus
Cmax	1918.52	nM	Rattus norvegicus
F	66.0	%	Rattus norvegicus
T1/2	1.4	hr	Rattus norvegicus
T1/2	6.5	hr	Rattus norvegicus
Vd	0.8	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HUVEC	EC50	=	1.0	nM	9.0	Inhibition of VEGF-induced HUVEC cells capillary tube formation relative to cont...	18308565
Rattus norvegicus	EC50	=	3.0	nM	8.52	Ex vivo antiangiogenic activity in rat aortic ring explant assessed as inhibitio...	18308565
Vascular endothelial growth factor receptor 2	IC50	=	4.0	nM	8.4	Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC cells at 50 nM...	18308565
Vascular endothelial growth factor receptor 2	IC50	=	7.0	nM	8.15	Inhibition of human recombinant VEGFR2 by HTRF assay	18308565
Vascular endothelial growth factor receptor 1	IC50	=	8.0	nM	8.1	Inhibition of VEGFR1	18308565
Vascular endothelial growth factor receptor 3	IC50	=	10.0	nM	8.0	Inhibition of VEGFR3	18308565
Angiopoietin-1 receptor	IC50	=	30.0	nM	7.52	Inhibition of human recombinant TIE2 by HTRF assay	18308565
Proto-oncogene tyrosine-protein kinase Src	IC50	=	43.0	nM	7.37	Inhibition of c-src	18308565
A-375	EC50	=	70.0	nM	7.16	Cytotoxicity against human A375 cells	18308565

PubMed	DOI	Target Context	# Activities
18308565	10.1016/j.bmcl.2008.02.001	Rattus norvegicus	10
18308565	10.1016/j.bmcl.2008.02.001	A-375	4
18308565	10.1016/j.bmcl.2008.02.001	HUVEC	3
18308565	10.1016/j.bmcl.2008.02.001	Vascular endothelial growth factor receptor 2	2
18308565	10.1016/j.bmcl.2008.02.001	Insulin receptor	1
18308565	10.1016/j.bmcl.2008.02.001	Angiopoietin-1 receptor	1
18308565	10.1016/j.bmcl.2008.02.001	Mus musculus	1
18308565	10.1016/j.bmcl.2008.02.001	Vascular endothelial growth factor receptor 3	1
18308565	10.1016/j.bmcl.2008.02.001	Vascular endothelial growth factor receptor 1	1
18308565	10.1016/j.bmcl.2008.02.001	Tyrosine-protein kinase Blk	1
18308565	10.1016/j.bmcl.2008.02.001	Tyrosine-protein kinase Yes	1
18308565	10.1016/j.bmcl.2008.02.001	Tyrosine-protein kinase Fyn	1
18308565	10.1016/j.bmcl.2008.02.001	Tyrosine-protein kinase Lck	1
18308565	10.1016/j.bmcl.2008.02.001	Tyrosine-protein kinase Lyn	1
18308565	10.1016/j.bmcl.2008.02.001	Epidermal growth factor receptor	1
18308565	10.1016/j.bmcl.2008.02.001	Proto-oncogene tyrosine-protein kinase Src	1
18308565	10.1016/j.bmcl.2008.02.001	Platelet-derived growth factor receptor beta	1

Data from ChEMBL 36 via Core Engine