Compound Detail

CHEMBL1997007

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CCCNC(=O)c1ccc(Nc2nc(CC)c3cc[nH]c3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1997007
Phase	Preclinical
Structure Type	MOL
InChI Key	VRIFJAKXSBXYFZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

323.4

MW (Da)

3.40

ALogP

HBA

HBD

82.7

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H21N5O
MW	323.40
Aromatic Rings	3
Heavy Atoms	24
NP-Likeness	-1.28

Activity Summary

Ki 30 meas. best 7.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	7.5	7.5	31.6	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.7	6.7	199.5	1
Aurora kinase B CHEMBL2185	Ki	6.5	6.5	316.2	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.4	6.4	398.1	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.3	6.3	501.2	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.1	6.1	794.3	1
Casein kinase I isoform alpha CHEMBL2793	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.0	6.0	1000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	5.9	5.9	1258.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.9	5.9	1258.9	1
Aurora kinase A CHEMBL4722	Ki	5.9	5.9	1258.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.8	5.8	1584.9	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.8	5.8	1584.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.7	5.7	1995.3	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	Ki	5.6	5.6	2511.9	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	5.6	5.6	2511.9	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.6	5.6	2511.9	1
Death-associated protein kinase 3 CHEMBL2468	Ki	5.6	5.6	2511.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.5	5.5	3162.3	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.5	5.5	3162.3	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	5.5	5.5	3162.3	1
Focal adhesion kinase 1 CHEMBL2695	Ki	5.5	5.5	3162.3	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.4	5.4	3981.1	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform alpha	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PAK 4	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage-stimulating protein receptor	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity mitogen-activated protein kinase kinase 1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase TBK1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine