Compound Detail

CHEMBL451401

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

NC(=O)c1cccc2cn[nH]c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL451401
Phase	Preclinical
Structure Type	MOL
InChI Key	ZWZKHJQCLZIUIT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

161.2

MW (Da)

0.66

ALogP

HBA

HBD

71.8

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C8H7N3O
MW	161.16
Aromatic Rings	2
Heavy Atoms	12
NP-Likeness	-1.77

Activity Summary

Ki 27 meas. best 5.9

IC50 3 meas. best 4.26

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.9	5.9	1258.9	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	5.0	5.0	10000.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	4.9	4.9	12589.2	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	4.8	4.8	15848.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	4.8	4.8	15848.9	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	4.8	4.8	15848.9	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	4.7	4.7	19952.6	1
Focal adhesion kinase 1 CHEMBL2695	Ki	4.6	4.6	25118.9	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	4.6	4.6	25118.9	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	4.6	4.6	25118.9	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	4.6	4.6	25118.9	1
Death-associated protein kinase 3 CHEMBL2468	Ki	4.6	4.6	25118.9	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	4.5	4.5	31622.8	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	4.5	4.5	31622.8	1
Calcium/calmodulin-dependent protein kinase type 1D CHEMBL5073	Ki	4.5	4.5	31622.8	1
Aurora kinase A CHEMBL4722	Ki	4.5	4.5	31622.8	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	4.5	4.5	31622.8	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	4.4	4.4	39810.7	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	4.4	4.4	39810.7	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	4.3	4.3	50118.7	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	4.3	4.3	50118.7	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	4.3	4.3	50118.7	1
Nitric oxide synthase 1 CHEMBL3048	IC50	4.26	4.26	55000.0	1
Casein kinase I isoform alpha CHEMBL2793	Ki	4.2	4.2	63095.7	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	4.1	4.1	79432.8	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	4.1	4.1	79432.8	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	4.0	4.0	100000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity mitogen-activated protein kinase kinase 1	Ki	=	7943.28	nM	5.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk1	Ki	=	10000.0	nM	5.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	12589.25	nM	4.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	15848.93	nM	4.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	15848.93	nM	4.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	15848.93	nM	4.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	19952.62	nM	4.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage-stimulating protein receptor	Ki	=	25118.86	nM	4.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	25118.86	nM	4.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity mitogen-activated protein kinase kinase 2	Ki	=	25118.86	nM	4.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Focal adhesion kinase 1	Ki	=	25118.86	nM	4.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	25118.86	nM	4.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	31622.78	nM	4.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type 1D	Ki	=	31622.78	nM	4.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	31622.78	nM	4.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	31622.78	nM	4.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Activated CDC42 kinase 1	Ki	=	31622.78	nM	4.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	39810.72	nM	4.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	39810.72	nM	4.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
18502134	10.1016/j.bmc.2008.04.056	Nitric oxide synthase 1	1
18502134	10.1016/j.bmc.2008.04.056	Nitric oxide synthase, inducible	1
18502134	10.1016/j.bmc.2008.04.056	Nitric oxide synthase 3	1

Data from ChEMBL 36 via Core Engine