Compound Detail

CHEMBL414001

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CN1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL414001
Phase	Preclinical
Structure Type	MOL
InChI Key	SHCFJIXSPWRTLY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

495.6

MW (Da)

2.86

ALogP

HBA

HBD

109.4

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	8.52	8.52	3.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	7.89	7.89	13.0	3
Macrophage colony-stimulating factor 1 receptor CHEMBL5570	IC50	7.8	7.8	16.0	1
Macrophage CHEMBL612578	IC50	7.8	7.8	16.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.25	7.25	56.0	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	6.7	6.7	200.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.0	6.0	1000.0	1

Parameter	Value	Units	Species
CL	133.0	mL.min-1.kg-1	Rattus norvegicus
CL	133.0	mL.min-1.kg-1	Rattus norvegicus
F	-	%	Rattus norvegicus
Vd	18.7	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	IC50	=	3.0	nM	8.52	Inhibition of FLT3	18342505
Macrophage colony-stimulating factor 1 receptor	IC50	=	13.0	nM	7.89	Inhibition of ATP-induced CSF1R autophosphorylation	18342505
Macrophage colony-stimulating factor 1 receptor	IC50	=	13.0	nM	7.89	Inhibition of CSF1R	18342505
Macrophage colony-stimulating factor 1 receptor	IC50	=	13.0	nM	7.89	Inhibition of Fms by fluorescence polarization competition immunoassay	19193011
Macrophage	IC50	=	16.0	nM	7.8	Inhibition of CSF1-induced proliferation of mouse bone marrow derived macrophage...	18342505
Macrophage colony-stimulating factor 1 receptor	IC50	=	16.0	nM	7.8	Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeox...	19193011
Mast/stem cell growth factor receptor Kit	IC50	=	56.0	nM	7.25	Inhibition of KIT	18342505
High affinity nerve growth factor receptor	IC50	=	200.0	nM	6.7	Inhibition of TrkA	18342505
Proto-oncogene tyrosine-protein kinase Src	IC50	=	1000.0	nM	6.0	Inhibition of Src	18342505

PubMed	DOI	Target Context	# Activities
19193011	10.1021/jm801406h	Rattus norvegicus	3
18342505	10.1016/j.bmcl.2008.02.070	Macrophage colony-stimulating factor 1 receptor	2
18342505	10.1016/j.bmcl.2008.02.070	Liver microsomes	2
18342505	10.1016/j.bmcl.2008.02.070	Rattus norvegicus	2
19193011	10.1021/jm801406h	Macrophage colony-stimulating factor 1 receptor	2
18342505	10.1016/j.bmcl.2008.02.070	Macrophage	1
18342505	10.1016/j.bmcl.2008.02.070	Adenosine receptor A3	1
18342505	10.1016/j.bmcl.2008.02.070	Receptor-type tyrosine-protein kinase FLT3	1
18342505	10.1016/j.bmcl.2008.02.070	Mast/stem cell growth factor receptor Kit	1
18342505	10.1016/j.bmcl.2008.02.070	Platelet-derived growth factor receptor beta	1
18342505	10.1016/j.bmcl.2008.02.070	Tyrosine-protein kinase receptor UFO	1
18342505	10.1016/j.bmcl.2008.02.070	High affinity nerve growth factor receptor	1
18342505	10.1016/j.bmcl.2008.02.070	Unchecked	1
18342505	10.1016/j.bmcl.2008.02.070	Proto-oncogene tyrosine-protein kinase Src	1
19193011	10.1021/jm801406h	Liver microsomes	1

Data from ChEMBL 36 via Core Engine