Compound Detail

CHEMBL390156

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CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL390156
Phase	Preclinical
Structure Type	MOL
InChI Key	JPKSISIJPSXDLA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

480.6

MW (Da)

4.89

ALogP

HBA

HBD

44.4

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	8.7	8.7	2.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	8.52	8.52	3.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.22	7.81	6.0	2
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	8.1	8.1	8.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	8.05	8.05	9.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.58	7.58	26.0	1
Platelet-derived growth factor receptor CHEMBL2095189	IC50	7.24	7.24	58.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	5.34	5.34	4600.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	IC50	4.56	4.56	27300.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	4.52	4.52	30400.0	1

Parameter	Value	Units	Species
F	75.0	%	Mus musculus
T1/2	5.5	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 1	IC50	=	2.0	nM	8.7	Inhibition of Flt1	17425296
Vascular endothelial growth factor receptor 3	IC50	=	3.0	nM	8.52	Inhibition of Flt4	17425296
Vascular endothelial growth factor receptor 2	IC50	=	6.0	nM	8.22	Inhibition of human KDR kinase by HTRF assay	17425296
Macrophage colony-stimulating factor 1 receptor	IC50	=	8.0	nM	8.1	Inhibition of CSF1R	17425296
Receptor-type tyrosine-protein kinase FLT3	IC50	=	9.0	nM	8.05	Inhibition of Flt3	17425296
Mast/stem cell growth factor receptor Kit	IC50	=	26.0	nM	7.58	Inhibition of c-Kit	17425296
Vascular endothelial growth factor receptor 2	IC50	=	40.0	nM	7.4	Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T...	17425296
Platelet-derived growth factor receptor	IC50	=	58.0	nM	7.24	Inhibition of PDGFR by ELISA	17425296
Angiopoietin-1 receptor	IC50	=	4600.0	nM	5.34	Inhibition of Tie2	17425296
Tyrosine-protein kinase Fyn	IC50	=	27300.0	nM	4.56	Inhibition of Fyn	17425296
Proto-oncogene tyrosine-protein kinase Src	IC50	=	30400.0	nM	4.52	Inhibition of Src	17425296

PubMed	DOI	Target Context	# Activities
17425296	10.1021/jm061223o	MX1	3
17425296	10.1021/jm061223o	Mus musculus	3
17425296	10.1021/jm061223o	Vascular endothelial growth factor receptor 2	2
17425296	10.1021/jm061223o	Vascular endothelial growth factor receptor 1	1
17425296	10.1021/jm061223o	Vascular endothelial growth factor receptor 3	1
17425296	10.1021/jm061223o	Platelet-derived growth factor receptor	1
17425296	10.1021/jm061223o	Receptor-type tyrosine-protein kinase FLT3	1
17425296	10.1021/jm061223o	Macrophage colony-stimulating factor 1 receptor	1
17425296	10.1021/jm061223o	Mast/stem cell growth factor receptor Kit	1
17425296	10.1021/jm061223o	Angiopoietin-1 receptor	1
17425296	10.1021/jm061223o	Tyrosine-protein kinase Lck	1
17425296	10.1021/jm061223o	Tyrosine-protein kinase Fyn	1
17425296	10.1021/jm061223o	Proto-oncogene tyrosine-protein kinase Src	1
17425296	10.1021/jm061223o	Tyrosine-protein kinase HCK	1
17425296	10.1021/jm061223o	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine