Compound Detail

CHEMBL4213775

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCN1CCN(c2ccc(-c3nn(CC4CCCC4)c4nc(NC)ncc34)cn2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4213775
Phase	Preclinical
Structure Type	MOL
InChI Key	CXNXNSYZZDJASK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.6

MW (Da)

3.26

ALogP

HBA

HBD

75.0

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.0	7.0	100.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	IC50	6.58	6.58	260.0	1
Aurora kinase A CHEMBL4722	IC50	6.55	6.55	280.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	6.36	6.36	440.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	5.75	5.75	1800.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.72	5.72	1900.0	1
Tyrosine-protein kinase Mer CHEMBL5331	IC50	5.6	5.6	2500.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	5.44	5.44	3600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	IC50	=	100.0	nM	7.0	Inhibition of wild-type human partial length FLT3 (V592 to Y969 residues) expres...	29466002
Tyrosine-protein kinase receptor UFO	IC50	=	260.0	nM	6.58	Inhibition of wild-type human partial length AXL (R497 to Y821 residues) express...	29466002
Aurora kinase A	IC50	=	280.0	nM	6.55	Inhibition of human partial length Aurora A (E122 to K401 residues) expressed in...	29466002
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	440.0	nM	6.36	Inhibition of wild-type human partial length RET (E713 to D1014 residues) expres...	29466002
Mast/stem cell growth factor receptor Kit	IC50	=	1800.0	nM	5.75	Inhibition of wild-type human partial length KIT (I571 to D952 residues) express...	29466002
Vascular endothelial growth factor receptor 2	IC50	=	1900.0	nM	5.72	Inhibition of wild-type human partial length VEGFR2 (R787 to P1253 residues) exp...	29466002
Tyrosine-protein kinase Mer	IC50	=	2500.0	nM	5.6	Inhibition of wild-type human partial length MER (R557 to L884 residues) express...	29466002
Proto-oncogene tyrosine-protein kinase Src	IC50	=	3600.0	nM	5.44	Inhibition of wild-type human partial length SRC (L240 to L536 residues) express...	29466002

PubMed	DOI	Target Context	# Activities
29466002	10.1021/acs.jmedchem.7b01605	Receptor-type tyrosine-protein kinase FLT3	3
29466002	10.1021/acs.jmedchem.7b01605	Vascular endothelial growth factor receptor 2	1
29466002	10.1021/acs.jmedchem.7b01605	Platelet-derived growth factor receptor alpha	1
29466002	10.1021/acs.jmedchem.7b01605	RAC-alpha serine/threonine-protein kinase	1
29466002	10.1021/acs.jmedchem.7b01605	Aurora kinase A	1
29466002	10.1021/acs.jmedchem.7b01605	Tyrosine-protein kinase receptor UFO	1
29466002	10.1021/acs.jmedchem.7b01605	Mast/stem cell growth factor receptor Kit	1
29466002	10.1021/acs.jmedchem.7b01605	Tyrosine-protein kinase Mer	1
29466002	10.1021/acs.jmedchem.7b01605	Hepatocyte growth factor receptor	1
29466002	10.1021/acs.jmedchem.7b01605	Proto-oncogene tyrosine-protein kinase Src	1
29466002	10.1021/acs.jmedchem.7b01605	Serine/threonine-protein kinase mTOR	1
29466002	10.1021/acs.jmedchem.7b01605	Proto-oncogene tyrosine-protein kinase receptor Ret	1
29466002	10.1021/acs.jmedchem.7b01605	Tyrosine-protein kinase receptor TYRO3	1
29466002	10.1021/acs.jmedchem.7b01605	ALK tyrosine kinase receptor	1
29466002	10.1021/acs.jmedchem.7b01605	Aurora kinase B	1
29466002	10.1021/acs.jmedchem.7b01605	Epithelial discoidin domain-containing receptor 1	1
29466002	10.1021/acs.jmedchem.7b01605	Epidermal growth factor receptor	1

Data from ChEMBL 36 via Core Engine