Compound Detail

CHEMBL605957

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COc1cc(C2=C(c3c[nH]c4ccc(Br)cc34)C(=O)NC2=O)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL605957
Phase	Preclinical
Structure Type	MOL
InChI Key	AQXIMVWUURMKKC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.3

MW (Da)

3.52

ALogP

HBA

HBD

89.7

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 7.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	7.68	7.68	21.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.65	7.65	22.5	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	7.14	7.14	72.4	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	6.05	6.05	900.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	5.94	5.94	1156.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	5.63	5.63	2367.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	5.49	5.49	3219.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	5.37	5.37	4241.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.24	5.24	5797.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	4.88	4.88	13316.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 3	IC50	=	21.0	nM	7.68	Inhibition of VEGFR3 after 80 mins by radiometric protein kinase assay	20031417
Vascular endothelial growth factor receptor 2	IC50	=	22.5	nM	7.65	Inhibition of VEGFR2 after 80 mins by radiometric protein kinase assay	20031417
Vascular endothelial growth factor receptor 1	IC50	=	72.4	nM	7.14	Inhibition of VEGFR1 after 80 mins by radiometric protein kinase assay	20031417
Platelet-derived growth factor receptor beta	IC50	=	900.0	nM	6.05	Inhibition of PDGFRbeta after 80 mins by radiometric protein kinase assay	20031417
Platelet-derived growth factor receptor alpha	IC50	=	1156.0	nM	5.94	Inhibition of PDGFRalpha after 80 mins by radiometric protein kinase assay	20031417
Angiopoietin-1 receptor	IC50	=	2367.0	nM	5.63	Inhibition of TIE2 after 80 mins by radiometric protein kinase assay	20031417
Mast/stem cell growth factor receptor Kit	IC50	=	3219.0	nM	5.49	Inhibition of KIT after 80 mins by radiometric protein kinase assay	20031417
Insulin-like growth factor 1 receptor	IC50	=	4241.0	nM	5.37	Inhibition of IGF1R after 80 mins by radiometric protein kinase assay	20031417
Epidermal growth factor receptor	IC50	=	5797.0	nM	5.24	Inhibition of EGFR after 80 mins by radiometric protein kinase assay	20031417
Receptor tyrosine-protein kinase erbB-2	IC50	=	13316.0	nM	4.88	Inhibition of ERBB2 after 80 mins by radiometric protein kinase assay	20031417

PubMed	DOI	Target Context	# Activities
20031417	10.1016/j.bmc.2009.12.004	Unchecked	9
20031417	10.1016/j.bmc.2009.12.004	Vascular endothelial growth factor receptor 3	1
20031417	10.1016/j.bmc.2009.12.004	Vascular endothelial growth factor receptor 2	1
20031417	10.1016/j.bmc.2009.12.004	Vascular endothelial growth factor receptor 1	1
20031417	10.1016/j.bmc.2009.12.004	Angiopoietin-1 receptor	1
20031417	10.1016/j.bmc.2009.12.004	Platelet-derived growth factor receptor beta	1
20031417	10.1016/j.bmc.2009.12.004	Platelet-derived growth factor receptor alpha	1
20031417	10.1016/j.bmc.2009.12.004	Mast/stem cell growth factor receptor Kit	1
20031417	10.1016/j.bmc.2009.12.004	Insulin-like growth factor 1 receptor	1
20031417	10.1016/j.bmc.2009.12.004	Receptor tyrosine-protein kinase erbB-2	1
20031417	10.1016/j.bmc.2009.12.004	Epidermal growth factor receptor	1

Data from ChEMBL 36 via Core Engine