Compound Detail

CHEMBL484390

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CCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL484390
Phase	Preclinical
Structure Type	MOL
InChI Key	SUULIUKTZNKMMB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

457.6

MW (Da)

5.50

ALogP

HBA

HBD

91.0

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H31N5O2
MW	457.58
Aromatic Rings	3
Heavy Atoms	34
NP-Likeness	-1.76

Activity Summary

Ki 27 meas. best 7.3

IC50 1 meas. best 7.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase ITK/TSK CHEMBL2959	IC50	7.8	7.8	16.0	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	7.2	7.2	63.1	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	6.8	6.8	158.5	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.7	6.7	199.5	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.4	6.4	398.1	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	6.3	6.3	501.2	1
Aurora kinase B CHEMBL2185	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	6.1	6.1	794.3	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.1	6.1	794.3	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.1	6.1	794.3	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.8	5.8	1584.9	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.6	5.6	2511.9	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.4	5.4	3981.1	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.4	5.4	3981.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.4	5.4	3981.1	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.3	5.3	5011.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.3	5.3	5011.9	1
Protein kinase C gamma type CHEMBL2938	Ki	5.2	5.2	6309.6	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.2	5.2	6309.6	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.2	5.2	6309.6	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase ITK/TSK	IC50	=	16.0	nM	7.8	Inhibition of ITK by DELFIA assay	18819799
Interleukin-1 receptor-associated kinase 1	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ITK/TSK	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Interleukin-1 receptor-associated kinase 4	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek4	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
SRSF protein kinase 1	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
18819799	10.1016/j.bmcl.2008.09.015	Tyrosine-protein kinase ITK/TSK	1

Data from ChEMBL 36 via Core Engine