Compound Detail

CHEMBL4218175

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CNc1ncc2c(-c3ccc(N4CCN(C)CC4)cc3)nn(CC3CCCC3)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4218175
Phase	Preclinical
Structure Type	MOL
InChI Key	AKWLDQDWZNJYKL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

405.6

MW (Da)

3.48

ALogP

HBA

HBD

62.1

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	C23H31N7
MW	405.55
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-1.49

Activity Summary

IC50 16 meas. best 8.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	8.85	8.4033	1.4	3
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	8.22	8.22	6.0	1
Aurora kinase A CHEMBL4722	IC50	8.22	8.22	6.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	IC50	7.89	7.89	13.0	1
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	IC50	7.46	7.46	35.0	1
ALK tyrosine kinase receptor CHEMBL4247	IC50	7.3	7.3	50.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.18	7.18	66.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.17	7.17	68.0	1
Tyrosine-protein kinase Mer CHEMBL5331	IC50	7.04	7.04	92.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.03	7.03	93.0	1
Aurora kinase B CHEMBL2185	IC50	7.0	7.0	100.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	6.43	6.43	370.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	6.38	6.38	420.0	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	IC50	6.22	6.22	600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	IC50	=	1.4	nM	8.85	Inhibition of wild-type human partial length FLT3 (V592 to Y969 residues) expres...	29466002
Receptor-type tyrosine-protein kinase FLT3	IC50	=	4.0	nM	8.4	Inhibition of human partial length FLT3 D835Y mutant (Q580 to Y969 residues) exp...	29466002
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	6.0	nM	8.22	Inhibition of wild-type human partial length RET (E713 to D1014 residues) expres...	29466002
Aurora kinase A	IC50	=	6.0	nM	8.22	Inhibition of human partial length Aurora A (E122 to K401 residues) expressed in...	29466002
Receptor-type tyrosine-protein kinase FLT3	IC50	=	11.0	nM	7.96	Inhibition of human partial length FLT3 ITD mutant expressed in bacterial expres...	29466002
Tyrosine-protein kinase receptor UFO	IC50	=	13.0	nM	7.89	Inhibition of wild-type human partial length AXL (R497 to Y821 residues) express...	29466002
Epithelial discoidin domain-containing receptor 1	IC50	=	35.0	nM	7.46	Inhibition of wild-type human partial length DDR1 (R565 to V876 residues) expres...	29466002
ALK tyrosine kinase receptor	IC50	=	50.0	nM	7.3	Inhibition of wild-type human partial length ALK (I1088 to E1409 residues) expre...	29466002
Vascular endothelial growth factor receptor 2	IC50	=	66.0	nM	7.18	Inhibition of wild-type human partial length VEGFR2 (R787 to P1253 residues) exp...	29466002
Mast/stem cell growth factor receptor Kit	IC50	=	68.0	nM	7.17	Inhibition of wild-type human partial length KIT (I571 to D952 residues) express...	29466002
Tyrosine-protein kinase Mer	IC50	=	92.0	nM	7.04	Inhibition of wild-type human partial length MER (R557 to L884 residues) express...	29466002
Proto-oncogene tyrosine-protein kinase Src	IC50	=	93.0	nM	7.03	Inhibition of wild-type human partial length SRC (L240 to L536 residues) express...	29466002
Aurora kinase B	IC50	=	100.0	nM	7.0	Inhibition of wild-type human partial length AURKB (D25 to A303 residues) expres...	29466002
Platelet-derived growth factor receptor alpha	IC50	=	370.0	nM	6.43	Inhibition of wild-type human partial length PDGFRA (V575 to D1002 residues) exp...	29466002
Hepatocyte growth factor receptor	IC50	=	420.0	nM	6.38	Inhibition of wild-type human partial length MET (D1010 to S1367 residues) expre...	29466002
Tyrosine-protein kinase receptor TYRO3	IC50	=	600.0	nM	6.22	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	Aurora kinase A	2
29466002	10.1021/acs.jmedchem.7b01605	Tyrosine-protein kinase JAK3	1
29466002	10.1021/acs.jmedchem.7b01605	Platelet-derived growth factor receptor alpha	1
29466002	10.1021/acs.jmedchem.7b01605	Vascular endothelial growth factor receptor 2	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
29466002	10.1021/acs.jmedchem.7b01605	NUAK family SNF1-like kinase 1	1
29466002	10.1021/acs.jmedchem.7b01605	Leucine-rich repeat serine/threonine-protein kinase 2	1
29466002	10.1021/acs.jmedchem.7b01605	Misshapen-like kinase 1	1
29466002	10.1021/acs.jmedchem.7b01605	Ribosomal protein S6 kinase alpha-6	1
29466002	10.1021/acs.jmedchem.7b01605	TRAF2 and NCK-interacting protein kinase	1
29466002	10.1021/acs.jmedchem.7b01605	NT-3 growth factor receptor	1
29466002	10.1021/acs.jmedchem.7b01605	Non-receptor tyrosine-protein kinase TYK2	1
29466002	10.1021/acs.jmedchem.7b01605	MV4-11	1

Data from ChEMBL 36 via Core Engine