Compound Detail

CHEMBL1979057

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O=C1NCc2c1cccc2-c1ccc(Nc2nc3ccccc3[nH]2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1979057
Phase	Preclinical
Structure Type	MOL
InChI Key	WKEYMNLZBZKLOG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

340.4

MW (Da)

4.22

ALogP

HBA

HBD

69.8

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H16N4O
MW	340.39
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-0.54

Activity Summary

Ki 39 meas. best 7.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase B CHEMBL2185	Ki	7.5	7.5	31.6	1
Aurora kinase A CHEMBL4722	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.4	7.4	39.8	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.8	6.8	158.5	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.8	6.8	158.5	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.7	6.7	199.5	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.5	6.5	316.2	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.1	6.1	794.3	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.1	6.1	794.3	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.0	6.0	1000.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	6.0	6.0	1000.0	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase 3 CHEMBL4708	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 Nek4 CHEMBL5819	Ki	5.7	5.7	1995.3	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.7	5.7	1995.3	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.6	5.6	2511.9	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	5.6	5.6	2511.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.5	5.5	3162.3	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.5	5.5	3162.3	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.4	5.4	3981.1	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.4	5.4	3981.1	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.4	5.4	3981.1	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.3	5.3	5011.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	5.2	5.2	6309.6	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.2	5.2	6309.6	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.2	5.2	6309.6	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase B	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 2	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	794.33	nM	6.1	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...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like 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 receptor UFO	Ki	=	1258.93	nM	5.9	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 3	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...	-
Dual specificity protein kinase CLK4	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek4	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine