Compound Detail

CHEMBL4062803

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Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4062803
Phase	Preclinical
Structure Type	MOL
InChI Key	MDWXVGCLSBQVMP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

320.4

MW (Da)

3.73

ALogP

HBA

HBD

91.7

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H16N6O
MW	320.36
Aromatic Rings	4
Heavy Atoms	24
NP-Likeness	-1.31

Activity Summary

IC50 22 meas. best 7.64

EC50 1 meas. best 7.47

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase SYK CHEMBL2599	IC50	7.64	7.63	23.0	2
Tyrosine-protein kinase SYK CHEMBL2599	EC50	7.47	7.47	34.0	1
Activated CDC42 kinase 1 CHEMBL4599	IC50	5.88	5.88	1320.0	1
Dual specificity protein kinase TTK CHEMBL3983	IC50	5.67	5.67	2160.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	5.56	5.56	2750.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	5.53	5.53	2950.0	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	IC50	5.38	5.38	4140.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.38	5.38	4170.0	1
Serine/threonine-protein kinase 16 CHEMBL3938	IC50	5.35	5.35	4500.0	1
Focal adhesion kinase 1 CHEMBL2695	IC50	5.32	5.32	4790.0	1
Death-associated protein kinase 3 CHEMBL2468	IC50	5.3	5.3	4980.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.28	5.28	5220.0	1
ALK tyrosine kinase receptor CHEMBL4247	IC50	5.23	5.23	5940.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	IC50	5.22	5.22	5960.0	1
Leukocyte tyrosine kinase receptor CHEMBL5627	IC50	5.22	5.22	6010.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	IC50	5.21	5.21	6240.0	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	IC50	5.17	5.17	6790.0	1
Casein kinase I isoform alpha CHEMBL2793	IC50	5.12	5.12	7540.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	5.12	5.12	7510.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.07	5.07	8540.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	IC50	5.03	5.03	9430.0	1
G protein-coupled receptor kinase 5 CHEMBL5678	IC50	5.0	5.0	9960.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase SYK	IC50	=	23.0	nM	7.64	Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (...	27789138
Tyrosine-protein kinase SYK	IC50	=	24.0	nM	7.62	Inhibition of Syk (unknown origin) after 60 mins by TR-FRET assay	27789138
Tyrosine-protein kinase SYK	EC50	=	34.0	nM	7.47	Inhibition of Syk in human Ramos B cells assessed as decrease in intracellular c...	27789138
Activated CDC42 kinase 1	IC50	=	1320.0	nM	5.88	Inhibition of TNK2 (unknown origin) after 60 mins by TR-FRET assay	27789138
Dual specificity protein kinase TTK	IC50	=	2160.0	nM	5.67	Inhibition of TTK (unknown origin) after 60 mins by TR-FRET assay	27789138
Mitogen-activated protein kinase 8	IC50	=	2750.0	nM	5.56	Inhibition of JNK1 (unknown origin) after 60 mins by TR-FRET assay	27789138
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	2950.0	nM	5.53	Inhibition of RET (unknown origin) after 60 mins by TR-FRET assay	27789138
Tyrosine-protein kinase JAK2	IC50	=	4170.0	nM	5.38	Inhibition of JAK2 (unknown origin) after 60 mins by TR-FRET assay	27789138
Tyrosine-protein kinase receptor TYRO3	IC50	=	4140.0	nM	5.38	Inhibition of TYRO3 (unknown origin) after 60 mins by TR-FRET assay	27789138
Serine/threonine-protein kinase 16	IC50	=	4500.0	nM	5.35	Inhibition of STK16 (unknown origin) after 60 mins by TR-FRET assay	27789138
Focal adhesion kinase 1	IC50	=	4790.0	nM	5.32	Inhibition of FAK (unknown origin) after 60 mins by TR-FRET assay	27789138
Death-associated protein kinase 3	IC50	=	4980.0	nM	5.3	Inhibition of ZIPK (unknown origin) after 60 mins by TR-FRET assay	27789138
Tyrosine-protein kinase ABL1	IC50	=	5220.0	nM	5.28	Inhibition of ABL (unknown origin) after 60 mins by TR-FRET assay	27789138
ALK tyrosine kinase receptor	IC50	=	5940.0	nM	5.23	Inhibition of ALK (unknown origin) after 60 mins by TR-FRET assay	27789138
Tyrosine-protein kinase Fyn	IC50	=	5960.0	nM	5.22	Inhibition of Fyn (unknown origin) after 60 mins by TR-FRET assay	27789138
Leukocyte tyrosine kinase receptor	IC50	=	6010.0	nM	5.22	Inhibition of LTK (unknown origin) after 60 mins by TR-FRET assay	27789138
Mitogen-activated protein kinase kinase kinase kinase 2	IC50	=	6240.0	nM	5.21	Inhibition of MAP4K2 (unknown origin) after 60 mins by TR-FRET assay	27789138
Serine/threonine-protein kinase PAK 4	IC50	=	6790.0	nM	5.17	Inhibition of PAK4 kinase domain (unknown origin) after 60 mins by TR-FRET assay	27789138
Casein kinase I isoform alpha	IC50	=	7540.0	nM	5.12	Inhibition of CK1alpha1 (unknown origin) after 60 mins by TR-FRET assay	27789138
Tyrosine-protein kinase Lck	IC50	=	7510.0	nM	5.12	Inhibition of Lck (unknown origin) after 60 mins by TR-FRET assay	27789138

Literature References

PubMed	DOI	Target Context	# Activities
27789138	10.1016/j.bmcl.2016.09.077	Cytochrome P450 3A4	5
27789138	10.1016/j.bmcl.2016.09.077	Tyrosine-protein kinase SYK	3
27789138	10.1016/j.bmcl.2016.09.077	Calcium/calmodulin-dependent protein kinase type 1D	1
27789138	10.1016/j.bmcl.2016.09.077	Death-associated protein kinase 3	1
27789138	10.1016/j.bmcl.2016.09.077	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
27789138	10.1016/j.bmcl.2016.09.077	Macrophage colony-stimulating factor 1 receptor	1
27789138	10.1016/j.bmcl.2016.09.077	Hepatocyte growth factor receptor	1
27789138	10.1016/j.bmcl.2016.09.077	Dual specificity protein kinase CLK2	1
27789138	10.1016/j.bmcl.2016.09.077	Casein kinase I isoform alpha	1
27789138	10.1016/j.bmcl.2016.09.077	Cyclin-dependent kinase 9	1
27789138	10.1016/j.bmcl.2016.09.077	Cyclin-dependent kinase 8	1
27789138	10.1016/j.bmcl.2016.09.077	Cyclin-dependent kinase 7	1
27789138	10.1016/j.bmcl.2016.09.077	Calcium/calmodulin-dependent protein kinase type II subunit alpha	1
27789138	10.1016/j.bmcl.2016.09.077	Tyrosine-protein kinase BTK	1
27789138	10.1016/j.bmcl.2016.09.077	Aurora kinase B	1
27789138	10.1016/j.bmcl.2016.09.077	Aurora kinase A	1
27789138	10.1016/j.bmcl.2016.09.077	AMP-activated protein kinase, AMPK	1
27789138	10.1016/j.bmcl.2016.09.077	ALK tyrosine kinase receptor	1
27789138	10.1016/j.bmcl.2016.09.077	Activin receptor type-1	1
27789138	10.1016/j.bmcl.2016.09.077	Tyrosine-protein kinase ABL1	1

Data from ChEMBL 36 via Core Engine