Compound Detail

CHEMBL1996176

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O=C1Nc2ccccc2C1=Cc1ccc[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1996176
Phase	Preclinical
Structure Type	MOL
InChI Key	SEZFNTZQMWJIAI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

210.2

MW (Da)

2.51

ALogP

HBA

HBD

44.9

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C13H10N2O
MW	210.24
Aromatic Rings	2
Heavy Atoms	16
NP-Likeness	-0.36

Activity Summary

Ki 69 meas. best 7.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase B CHEMBL2185	Ki	7.6	7.55	25.1	2
Cyclin-dependent kinase 5 CHEMBL4036	Ki	7.0	6.9	100.0	2
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.0	6.95	100.0	2
Macrophage-stimulating protein receptor CHEMBL2689	Ki	6.9	6.8	125.9	2
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	6.9	6.85	125.9	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.9	6.8	125.9	2
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.8	6.75	158.5	2
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.7	6.6	199.5	2
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.7	6.65	199.5	2
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	6.6	6.45	251.2	2
Casein kinase I isoform alpha CHEMBL2793	Ki	6.6	6.45	251.2	2
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.5	6.35	316.2	2
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.3	6.2	501.2	2
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.2	6.1	631.0	2
NT-3 growth factor receptor CHEMBL5608	Ki	6.2	6.2	631.0	2
Focal adhesion kinase 1 CHEMBL2695	Ki	6.1	6.05	794.3	2
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	6.1	6.0	794.3	2
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	6.1	6.05	794.3	2
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	6.0	6.0	1000.0	2
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.0	5.95	1000.0	2
Aurora kinase A CHEMBL4722	Ki	6.0	6.0	1000.0	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.0	5.95	1000.0	2
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	5.9	5.9	1258.9	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	5.9	5.9	1258.9	2
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.9	5.9	1258.9	2
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	5.8	5.65	1584.9	2
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Ki	5.8	5.75	1584.9	2
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.8	5.8	1584.9	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	5.7	5.7	1995.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	5.7	5.7	1995.3	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	5.7	5.65	1995.3	2
Cyclin-dependent kinase 7 CHEMBL3055	Ki	5.7	5.7	1995.3	2
Death-associated protein kinase 3 CHEMBL2468	Ki	5.7	5.7	1995.3	2
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.6	5.6	2511.9	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	5.6	5.5	2511.9	2
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	5.6	5.6	2511.9	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	5.4	5.4	3981.1	2
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase B	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	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	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage-stimulating protein receptor	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor beta	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor beta	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage-stimulating protein receptor	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform alpha	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine