Compound Detail

CHEMBL3628811

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O=C(Nc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1)Nc1cccc(Br)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3628811
Phase	Preclinical
Structure Type	MOL
InChI Key	GDCAJIUCFRKHLA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

495.4

MW (Da)

6.77

ALogP

HBA

HBD

76.1

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.96	7.96	11.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.77	7.77	17.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	5.99	5.99	1020.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	5.77	5.77	1700.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	5.64	5.64	2300.0	1
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	5.23	5.23	5840.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	5.07	5.07	8460.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	11.0	nM	7.96	Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP	26526740
Mast/stem cell growth factor receptor Kit	IC50	=	17.0	nM	7.77	Inhibition of c-Kit (unknown origin) by radiometric protein kinase assay	26526740
Vascular endothelial growth factor receptor 3	IC50	=	1020.0	nM	5.99	Inhibition of VEGFR3 (unknown origin) by radiometric protein kinase assay	26526740
Vascular endothelial growth factor receptor 1	IC50	=	1700.0	nM	5.77	Inhibition of VEGFR1 (unknown origin) by radiometric protein kinase assay	26526740
Platelet-derived growth factor receptor beta	IC50	=	2300.0	nM	5.64	Inhibition of PDGFR-beta (unknown origin) by radiometric protein kinase assay	26526740
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	5840.0	nM	5.23	Inhibition of Raf (unknown origin) by radiometric protein kinase assay	26526740
Proto-oncogene tyrosine-protein kinase Src	IC50	=	8460.0	nM	5.07	Inhibition of Src (unknown origin) by radiometric protein kinase assay	26526740

PubMed	DOI	Target Context	# Activities
26526740	10.1016/j.bmc.2015.10.035	RAF proto-oncogene serine/threonine-protein kinase	1
26526740	10.1016/j.bmc.2015.10.035	Hepatocyte growth factor receptor	1
26526740	10.1016/j.bmc.2015.10.035	Vascular endothelial growth factor receptor 2	1
26526740	10.1016/j.bmc.2015.10.035	Epidermal growth factor receptor	1
26526740	10.1016/j.bmc.2015.10.035	Proto-oncogene tyrosine-protein kinase Src	1
26526740	10.1016/j.bmc.2015.10.035	Vascular endothelial growth factor receptor 1	1
26526740	10.1016/j.bmc.2015.10.035	Vascular endothelial growth factor receptor 3	1
26526740	10.1016/j.bmc.2015.10.035	Platelet-derived growth factor receptor beta	1
26526740	10.1016/j.bmc.2015.10.035	Mast/stem cell growth factor receptor Kit	1

Data from ChEMBL 36 via Core Engine