Compound Detail

CHEMBL2000568

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CC(=O)c1cccc(-c2cnc3[nH]ccc3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2000568
Phase	Preclinical
Structure Type	MOL
InChI Key	IJRBJCMLWLFMIN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

236.3

MW (Da)

3.43

ALogP

HBA

HBD

45.8

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	C15H12N2O
MW	236.27
Aromatic Rings	3
Heavy Atoms	18
NP-Likeness	-0.73

Activity Summary

Ki 48 meas. best 7.0

IC50 1 meas. best 6.67

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.9	6.9	125.9	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	6.8	6.8	158.5	1
Cyclin-dependent kinase 8 CHEMBL5719	IC50	6.67	6.67	215.6	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.3	6.3	501.2	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	6.3	6.3	501.2	1
Aurora kinase B CHEMBL2185	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.2	6.2	631.0	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	6.2	6.2	631.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.1	6.1	794.3	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.1	6.1	794.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	6.1	6.1	794.3	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.1	6.1	794.3	1
Casein kinase II subunit alpha CHEMBL3629	Ki	5.9	5.9	1258.9	1
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	5.8	5.8	1584.9	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.8	5.8	1584.9	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.7	5.7	1995.3	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase DCLK1 CHEMBL5683	Ki	5.7	5.7	1995.3	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	5.6	5.6	2511.9	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.6	5.6	2511.9	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	5.6	5.6	2511.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.5	5.5	3162.3	1
Insulin receptor CHEMBL1981	Ki	5.5	5.5	3162.3	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	5.5	5.5	3162.3	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.4	5.4	3981.1	1
Activin receptor type-1 CHEMBL5903	Ki	5.4	5.4	3981.1	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.4	5.4	3981.1	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	5.4	5.4	3981.1	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.3	5.3	5011.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.3	5.3	5011.9	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.3	5.3	5011.9	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.2	5.2	6309.6	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.1	5.1	7943.3	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fer	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	IC50	=	215.6	nM	6.67	Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay	36889252
Tyrosine-protein kinase Fes/Fps	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent 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	=	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...	-
Serine/threonine-protein kinase Chk2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase SYK	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase II subunit alpha	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor beta	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
36889252	10.1016/j.ejmech.2023.115214	Cyclin-dependent kinase 8	2

Data from ChEMBL 36 via Core Engine