Compound Detail

CHEMBL4171115

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COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)c(F)c3)ccnc2cc1OCCCN1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4171115
Phase	Preclinical
Structure Type	MOL
InChI Key	FQIRYXKZWMEKES-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

667.7

MW (Da)

6.63

ALogP

HBA

HBD

105.3

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage-stimulating protein receptor CHEMBL2689	IC50	8.51	8.51	3.1	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.68	7.68	21.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	7.68	7.68	21.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.54	7.54	29.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.21	7.21	61.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	IC50	7.21	7.21	62.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	6.82	6.82	152.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.09	6.09	812.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	5.33	5.33	4670.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Macrophage-stimulating protein receptor	IC50	=	3.1	nM	8.51	Inhibition of Ron (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1...	29407963
Hepatocyte growth factor receptor	IC50	=	21.0	nM	7.68	Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after...	29407963
Vascular endothelial growth factor receptor 2	IC50	=	21.0	nM	7.68	Inhibition of KDR (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1...	29407963
Mast/stem cell growth factor receptor Kit	IC50	=	29.0	nM	7.54	Inhibition of c-Kit (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after...	29407963
Tyrosine-protein kinase receptor UFO	IC50	=	62.0	nM	7.21	Inhibition of AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1...	29407963
Proto-oncogene tyrosine-protein kinase Src	IC50	=	61.0	nM	7.21	Inhibition of Src (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1...	29407963
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	152.0	nM	6.82	Inhibition of RET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1...	29407963
Epidermal growth factor receptor	IC50	=	812.0	nM	6.09	Inhibition of EGFR (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after ...	29407963
Insulin-like growth factor 1 receptor	IC50	=	4670.0	nM	5.33	Inhibition of IGF1R (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after...	29407963

PubMed	DOI	Target Context	# Activities
29407963	10.1016/j.ejmech.2018.01.061	A549	5
29407963	10.1016/j.ejmech.2018.01.061	Mast/stem cell growth factor receptor Kit	2
29407963	10.1016/j.ejmech.2018.01.061	Macrophage-stimulating protein receptor	2
29407963	10.1016/j.ejmech.2018.01.061	Epidermal growth factor receptor	2
29407963	10.1016/j.ejmech.2018.01.061	Insulin-like growth factor 1 receptor	2
29407963	10.1016/j.ejmech.2018.01.061	Proto-oncogene tyrosine-protein kinase Src	2
29407963	10.1016/j.ejmech.2018.01.061	Hepatocyte growth factor receptor	1
29407963	10.1016/j.ejmech.2018.01.061	Vascular endothelial growth factor receptor 2	1
29407963	10.1016/j.ejmech.2018.01.061	Proto-oncogene tyrosine-protein kinase receptor Ret	1
29407963	10.1016/j.ejmech.2018.01.061	Tyrosine-protein kinase receptor UFO	1

Data from ChEMBL 36 via Core Engine