Compound Detail

CHEMBL1980329

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O=C1Nc2cc(-c3ccc(O)cc3)ccc2C1=Cc1ccc[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1980329
Phase	Preclinical
Structure Type	MOL
InChI Key	SDBOIBYRBWPIEL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

302.3

MW (Da)

3.88

ALogP

HBA

HBD

65.1

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H14N2O2
MW	302.33
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-0.10

Activity Summary

Ki 44 meas. best 8.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	8.4	8.4	4.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	8.3	8.3	5.0	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	8.1	8.1	7.9	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	8.1	8.1	7.9	1
Death-associated protein kinase 3 CHEMBL2468	Ki	8.1	8.1	7.9	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	7.9	7.9	12.6	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.9	7.9	12.6	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.7	7.7	19.9	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	7.7	7.7	19.9	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	7.7	7.7	19.9	1
Aurora kinase B CHEMBL2185	Ki	7.7	7.7	19.9	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	7.7	7.7	19.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	7.5	7.5	31.6	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.5	7.5	31.6	1
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	7.4	7.4	39.8	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	7.3	7.3	50.1	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	7.2	7.2	63.1	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	7.1	7.1	79.4	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.6	6.6	251.2	1
Protein kinase C theta type CHEMBL3920	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.4	6.4	398.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	6.4	6.4	398.1	1
Calcium/calmodulin-dependent protein kinase type 1D CHEMBL5073	Ki	6.3	6.3	501.2	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	6.3	6.3	501.2	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.3	6.3	501.2	1
G protein-coupled receptor kinase 5 CHEMBL5678	Ki	6.3	6.3	501.2	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.2	6.2	631.0	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.2	6.2	631.0	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	Ki	5.9	5.9	1258.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.9	5.9	1258.9	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.9	5.9	1258.9	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	5.9	5.9	1258.9	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	5.7	5.7	1995.3	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	5.7	5.7	1995.3	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	5.7	5.7	1995.3	1
Calcium/calmodulin-dependent protein kinase type II subunit alpha CHEMBL4147	Ki	5.6	5.6	2511.9	1
LIM domain kinase 1 CHEMBL3836	Ki	5.6	5.6	2511.9	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase 14 CHEMBL260	Ki	5.6	5.6	2511.9	1
Activin receptor type-1 CHEMBL5903	Ki	5.5	5.5	3162.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leukocyte tyrosine kinase receptor	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
ALK tyrosine kinase receptor	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK3	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk1	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor beta	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage-stimulating protein receptor	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine