Compound Detail

CHEMBL1981133

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NC(COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1981133
Phase	Preclinical
Structure Type	MOL
InChI Key	LHQWPYOYDRVMFI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

394.5

MW (Da)

4.73

ALogP

HBA

HBD

76.8

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H22N4O
MW	394.48
Aromatic Rings	5
Heavy Atoms	30
NP-Likeness	-0.50

Activity Summary

Ki 28 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	9.0	9.0	1.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	8.7	8.7	2.0	1
Focal adhesion kinase 1 CHEMBL2695	Ki	8.7	8.7	2.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	8.6	8.6	2.5	1
Protein kinase C theta type CHEMBL3920	Ki	8.5	8.5	3.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	8.5	8.5	3.2	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	8.3	8.3	5.0	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	8.2	8.2	6.3	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	7.5	7.5	31.6	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	7.1	7.1	79.4	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.8	6.8	158.5	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.7	6.7	199.5	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.7	6.7	199.5	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.6	6.6	251.2	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	6.5	6.5	316.2	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.4	6.4	398.1	1
Calcium/calmodulin-dependent protein kinase type II subunit alpha CHEMBL4147	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.3	6.3	501.2	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.2	6.2	631.0	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	6.0	6.0	1000.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.9	5.9	1258.9	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.8	5.8	1584.9	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.7	5.7	1995.3	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	5.6	5.6	2511.9	1
G protein-coupled receptor kinase 5 CHEMBL5678	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	Ki	=	1.0	nM	9.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Focal adhesion kinase 1	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C theta type	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit alpha	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine