Compound Detail

CHEMBL4208852

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CNc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)nn(CC3CCCC3)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4208852
Phase	Preclinical
Structure Type	MOL
InChI Key	UGPDJIJFANODJH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

406.5

MW (Da)

2.87

ALogP

HBA

HBD

75.0

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H30N8
MW	406.54
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-1.75

Activity Summary

IC50 16 meas. best 8.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	8.1	7.8467	8.0	3
Aurora kinase A CHEMBL4722	IC50	7.52	7.52	30.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	7.22	7.22	60.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	IC50	7.16	7.16	70.0	1
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	IC50	7.0	7.0	100.0	1
Aurora kinase B CHEMBL2185	IC50	6.77	6.77	170.0	1
ALK tyrosine kinase receptor CHEMBL4247	IC50	6.72	6.72	190.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	6.44	6.44	360.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.4	6.4	400.0	1
Tyrosine-protein kinase Mer CHEMBL5331	IC50	6.32	6.32	480.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.1	6.1	800.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	6.0	6.0	990.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	5.46	5.46	3500.0	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	IC50	5.43	5.43	3670.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	IC50	=	8.0	nM	8.1	Inhibition of wild-type human partial length FLT3 (V592 to Y969 residues) expres...	29466002
Receptor-type tyrosine-protein kinase FLT3	IC50	=	12.0	nM	7.92	Inhibition of human partial length FLT3 D835Y mutant (Q580 to Y969 residues) exp...	29466002
Receptor-type tyrosine-protein kinase FLT3	IC50	=	30.0	nM	7.52	Inhibition of human partial length FLT3 ITD mutant expressed in bacterial expres...	29466002
Aurora kinase A	IC50	=	30.0	nM	7.52	Inhibition of human partial length Aurora A (E122 to K401 residues) expressed in...	29466002
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	60.0	nM	7.22	Inhibition of wild-type human partial length RET (E713 to D1014 residues) expres...	29466002
Tyrosine-protein kinase receptor UFO	IC50	=	70.0	nM	7.16	Inhibition of wild-type human partial length AXL (R497 to Y821 residues) express...	29466002
Epithelial discoidin domain-containing receptor 1	IC50	=	100.0	nM	7.0	Inhibition of wild-type human partial length DDR1 (R565 to V876 residues) expres...	29466002
Aurora kinase B	IC50	=	170.0	nM	6.77	Inhibition of wild-type human partial length AURKB (D25 to A303 residues) expres...	29466002
ALK tyrosine kinase receptor	IC50	=	190.0	nM	6.72	Inhibition of wild-type human partial length ALK (I1088 to E1409 residues) expre...	29466002
Mast/stem cell growth factor receptor Kit	IC50	=	360.0	nM	6.44	Inhibition of wild-type human partial length KIT (I571 to D952 residues) express...	29466002
Vascular endothelial growth factor receptor 2	IC50	=	400.0	nM	6.4	Inhibition of wild-type human partial length VEGFR2 (R787 to P1253 residues) exp...	29466002
Tyrosine-protein kinase Mer	IC50	=	480.0	nM	6.32	Inhibition of wild-type human partial length MER (R557 to L884 residues) express...	29466002
Proto-oncogene tyrosine-protein kinase Src	IC50	=	800.0	nM	6.1	Inhibition of wild-type human partial length SRC (L240 to L536 residues) express...	29466002
Platelet-derived growth factor receptor alpha	IC50	=	990.0	nM	6.0	Inhibition of wild-type human partial length PDGFRA (V575 to D1002 residues) exp...	29466002
Hepatocyte growth factor receptor	IC50	=	3500.0	nM	5.46	Inhibition of wild-type human partial length MET (D1010 to S1367 residues) expre...	29466002
Tyrosine-protein kinase receptor TYRO3	IC50	=	3670.0	nM	5.43	Inhibition of wild-type human partial length TYRO3 (S497 to T814 residues) expre...	29466002

Literature References

PubMed	DOI	Target Context	# Activities
29466002	10.1021/acs.jmedchem.7b01605	Receptor-type tyrosine-protein kinase FLT3	3
29466002	10.1021/acs.jmedchem.7b01605	Serine/threonine-protein kinase mTOR	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	Vascular endothelial growth factor receptor 2	1
29466002	10.1021/acs.jmedchem.7b01605	MOLM-13	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
29466002	10.1021/acs.jmedchem.7b01605	MV4-11	1

Data from ChEMBL 36 via Core Engine