Compound Detail

CHEMBL519697

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CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL519697
Phase	Preclinical
Structure Type	MOL
InChI Key	AOFJRBMLTUGMMP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

415.5

MW (Da)

4.24

ALogP

HBA

HBD

91.0

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H25N5O2
MW	415.50
Aromatic Rings	3
Heavy Atoms	31
NP-Likeness	-1.75

Activity Summary

Ki 34 meas. best 8.0

IC50 1 meas. best 6.57

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	8.0	8.0	10.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.9	6.9	125.9	1
Aurora kinase B CHEMBL2185	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	6.7	6.7	199.5	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	IC50	6.57	6.57	270.0	1
SRSF protein kinase 1 CHEMBL4375	Ki	6.5	6.5	316.2	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.4	6.4	398.1	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.4	6.4	398.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.2	6.2	631.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.2	6.2	631.0	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.9	5.9	1258.9	1
Testis-specific serine/threonine-protein kinase 2 CHEMBL6014	Ki	5.9	5.9	1258.9	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.9	5.9	1258.9	1
Aurora kinase A CHEMBL4722	Ki	5.8	5.8	1584.9	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.7	5.7	1995.3	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	5.7	5.7	1995.3	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.6	5.6	2511.9	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.4	5.4	3981.1	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.3	5.3	5011.9	1
Protein kinase C gamma type CHEMBL2938	Ki	5.3	5.3	5011.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.3	5.3	5011.9	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.3	5.3	5011.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.3	5.3	5011.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.3	5.3	5011.9	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.2	5.2	6309.6	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.2	5.2	6309.6	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk2	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ITK/TSK	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Interleukin-1 receptor-associated kinase 1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ITK/TSK	IC50	=	270.0	nM	6.57	Inhibition of ITK by DELFIA assay	18819799
SRSF protein kinase 1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek4	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Testis-specific serine/threonine-protein kinase 2	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	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 4	Ki	=	1995.26	nM	5.7	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