Compound Detail

CHEMBL533849

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COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL533849
Phase	Preclinical
Structure Type	MOL
InChI Key	KVBQCJXMSFJOFP-UHFFFAOYSA-N
Parent Compound	CHEMBL24828
Active Moiety	CHEMBL24828

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.4

MW (Da)

4.43

ALogP

HBA

HBD

62.7

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.4	7.4	40.0	1
Vascular endothelial growth factor receptor CHEMBL2095227	IC50	7.22	7.22	60.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.77	6.535	170.0	2
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	5.96	5.96	1100.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	5.8	5.8	1600.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	5.6	5.6	2500.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	5.44	5.44	3600.0	1

Parameter	Value	Units	Species
F	50.0	%	Rattus norvegicus
F	50.0	%	Canis lupus familiaris
T1/2	15.0	hr	Rattus norvegicus
T1/2	8.3	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	40.0	nM	7.4	Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a...	11881999
Vascular endothelial growth factor receptor	IC50	=	60.0	nM	7.22	Inhibition of human endothelial cell growth stimulate by vascular endothelial gr...	11881999
Epidermal growth factor receptor	IC50	=	170.0	nM	6.77	Inhibition of human endothelial cell growth stimulate by endothelial growth fact...	11881999
Epidermal growth factor receptor	IC50	=	500.0	nM	6.3	Inhibition of epidermal growth factor receptor kinase activity at a concentratio...	11881999
Platelet-derived growth factor receptor beta	IC50	=	1100.0	nM	5.96	Inhibition of Platelet-derived growth factor receptor beta at ATP <Km	11881999
Vascular endothelial growth factor receptor 1	IC50	=	1600.0	nM	5.8	Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a con...	11881999
Angiopoietin-1 receptor	IC50	=	2500.0	nM	5.6	Inhibition of Tyrosine protein kinase TIE-2 at ATP <Km	11881999
Fibroblast growth factor receptor 1	IC50	=	3600.0	nM	5.44	Inhibition fibroblast growth factor receptor TK kinase activity at a concentrati...	11881999

PubMed	DOI	Target Context	# Activities
11881999	10.1021/jm011022e	Mus musculus	5
20485427	10.1038/nature09107	Plasmodium falciparum	4
11881999	10.1021/jm011022e	No relevant target	4
11881999	10.1021/jm011022e	ADMET	3
11881999	10.1021/jm011022e	Rattus norvegicus	3
11881999	10.1021/jm011022e	Epidermal growth factor receptor	2
11881999	10.1021/jm011022e	Angiopoietin-1 receptor	1
-	10.6019/CHEMBL3433997	Glucose transporter	1
11881999	10.1021/jm011022e	3-phosphoinositide-dependent protein kinase 1	1
11881999	10.1021/jm011022e	Serine/threonine-protein kinase AKT	1
11881999	10.1021/jm011022e	Insulin-like growth factor 1 receptor	1
11881999	10.1021/jm011022e	Cyclin-dependent kinase 2	1
11881999	10.1021/jm011022e	Dual specificity mitogen-activated protein kinase kinase; MEK1/2	1
11881999	10.1021/jm011022e	Receptor tyrosine-protein kinase erbB-2	1
11881999	10.1021/jm011022e	Platelet-derived growth factor receptor beta	1
11881999	10.1021/jm011022e	Vascular endothelial growth factor receptor 1	1
11881999	10.1021/jm011022e	Canis familiaris	1
11881999	10.1021/jm011022e	HUVEC	1
11881999	10.1021/jm011022e	Vascular endothelial growth factor receptor	1
11881999	10.1021/jm011022e	Fibroblast growth factor receptor 1	1

Data from ChEMBL 36 via Core Engine