Compound Detail

CHEMBL485556

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CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL485556
Phase	Preclinical
Structure Type	MOL
InChI Key	IMLXFZLHOPEBPM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

472.6

MW (Da)

3.58

ALogP

HBA

HBD

134.1

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H28N6O3
MW	472.55
Aromatic Rings	3
Heavy Atoms	35
NP-Likeness	-1.78

Activity Summary

Ki 21 meas. best 8.0

IC50 3 meas. best 8.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase ITK/TSK CHEMBL2959	IC50	8.4	7.7733	4.0	3
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	8.0	8.0	10.0	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	7.7	7.7	19.9	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	7.3	7.3	50.1	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	6.4	6.4	398.1	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.4	6.4	398.1	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.3	6.3	501.2	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	6.3	6.3	501.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.1	6.1	794.3	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.1	6.1	794.3	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	6.0	6.0	1000.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.0	6.0	1000.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	5.9	5.9	1258.9	1
Aurora kinase B CHEMBL2185	Ki	5.9	5.9	1258.9	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	5.8	5.8	1584.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.7	5.7	1995.3	1
Protein kinase C gamma type CHEMBL2938	Ki	5.6	5.6	2511.9	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	5.4	5.4	3981.1	1
Insulin receptor CHEMBL1981	Ki	5.3	5.3	5011.9	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase ITK/TSK	IC50	=	4.0	nM	8.4	Inhibition of ITK by DELFIA assay	18819799
Tyrosine-protein kinase ITK/TSK	IC50	=	4.0	nM	8.4	Inhibition of recombinant ITK by DELFIA assay	18819794
Tyrosine-protein kinase ITK/TSK	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ITK/TSK	IC50	=	300.0	nM	6.52	Inhibition of human ITK expressed in chicken DT40 cells assessed as B cell recep...	18819794
Interleukin-1 receptor-associated kinase 4	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform delta	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 3	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase Src	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
ALK tyrosine kinase receptor	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C gamma type	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
18819794	10.1016/j.bmcl.2008.09.017	Tyrosine-protein kinase ITK/TSK	2
18819794	10.1016/j.bmcl.2008.09.017	Liver microsomes	1
18819799	10.1016/j.bmcl.2008.09.015	Tyrosine-protein kinase ITK/TSK	1
18819799	10.1016/j.bmcl.2008.09.015	Insulin receptor	1

Data from ChEMBL 36 via Core Engine