Compound Detail

CHEMBL210032

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CC(=O)Nc1cc(N)c(C#N)c(-c2ccccc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL210032
Phase	Preclinical
Structure Type	MOL
InChI Key	GTMGQYXCPKUZAD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

252.3

MW (Da)

2.16

ALogP

HBA

HBD

91.8

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H12N4O
MW	252.28
Aromatic Rings	2
Heavy Atoms	19
NP-Likeness	-1.26

Activity Summary

Ki 17 meas. best 6.3

IC50 2 meas. best 5.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.3	6.28	501.2	2
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	Ki	6.01	6.01	970.0	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	6.0	6.0	1000.0	1
PAS domain-containing serine/threonine-protein kinase CHEMBL6054	Ki	6.0	6.0	1000.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.0	6.0	1000.0	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.9	5.895	1258.9	2
SRSF protein kinase 1 CHEMBL4375	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	5.72	5.72	1900.0	1
c-Jun N-terminal kinase, JNK CHEMBL2096667	Ki	5.72	5.72	1900.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.7	5.7	1995.3	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase 10 CHEMBL2637	Ki	5.48	5.48	3300.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	5.11	5.11	7700.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 8	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	550.0	nM	6.26	Inhibition of JNK1-mediated ATF2 phosphorylation	16759099
Inhibitor of nuclear factor kappa-B kinase subunit alpha	Ki	=	970.0	nM	6.01	Inhibition of IKKalpha	16759099
PAS domain-containing serine/threonine-protein kinase	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ITK/TSK	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	1300.0	nM	5.89	Inhibition of CDK2	16759099
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 8	IC50	=	1900.0	nM	5.72	Inhibition of JNK1-mediated ATF2 phosphorylation	16759099
c-Jun N-terminal kinase, JNK	Ki	=	1900.0	nM	5.72	Inhibition of cJun phosphorylation in HepG2 cell line	16759099
Mitogen-activated protein kinase 9	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 10	Ki	=	3300.0	nM	5.48	Inhibition of JNK3-mediated ATF2 phosphorylation	16759099
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...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	IC50	=	7700.0	nM	5.11	Inhibition of JNK2-mediated ATF2 phosphorylation	16759099
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	7943.28	nM	5.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
16759099	10.1021/jm060199b	Mitogen-activated protein kinase 8	2
16759099	10.1021/jm060199b	Tyrosine-protein kinase Blk	1
16759099	10.1021/jm060199b	Ribosomal protein S6 kinase (P70S6K)	1
16759099	10.1021/jm060199b	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
16759099	10.1021/jm060199b	Casein kinase I isoform delta	1
16759099	10.1021/jm060199b	Casein kinase II	1
16759099	10.1021/jm060199b	Serine/threonine-protein kinase Chk2	1
16759099	10.1021/jm060199b	Cyclin-dependent kinase 5	1
16759099	10.1021/jm060199b	Cyclin-dependent kinase 2	1
16759099	10.1021/jm060199b	Activated CDC42 kinase 1	1
16759099	10.1021/jm060199b	Cyclin-dependent kinase 1	1
16759099	10.1021/jm060199b	MAP/microtubule affinity-regulating kinase 3	1
16759099	10.1021/jm060199b	Aurora kinase B	1
16759099	10.1021/jm060199b	Aurora kinase A	1
16759099	10.1021/jm060199b	Tyrosine-protein kinase ABL1	1
16759099	10.1021/jm060199b	AMP-activated protein kinase, AMPK	1
16759099	10.1021/jm060199b	RAC-gamma serine/threonine-protein kinase	1
16759099	10.1021/jm060199b	RAC-beta serine/threonine-protein kinase	1
16759099	10.1021/jm060199b	RAC-alpha serine/threonine-protein kinase	1
16759099	10.1021/jm060199b	Calcium/calmodulin-dependent protein kinase type IV	1

Data from ChEMBL 36 via Core Engine