Compound Detail

CHEMBL1997335

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COc1ccc(C2=NNc3cccc4c(OC)ccc2c34)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1997335
Phase	Preclinical
Structure Type	MOL
InChI Key	KHVGJDSHXSUFAB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

334.4

MW (Da)

4.04

ALogP

HBA

HBD

52.1

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H18N2O3
MW	334.38
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-0.31

Activity Summary

Ki 42 meas. best 7.9

IC50 2 meas. best 5.27

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Casein kinase I isoform alpha CHEMBL2793	Ki	7.9	7.9	12.6	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	7.6	7.6	25.1	1
LIM domain kinase 1 CHEMBL3836	Ki	7.5	7.5	31.6	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	7.5	7.5	31.6	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.2	7.2	63.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.7	6.7	199.5	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	6.7	6.7	199.5	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.7	6.7	199.5	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.6	6.6	251.2	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.6	6.6	251.2	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	6.5	6.5	316.2	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.5	6.5	316.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	6.5	6.5	316.2	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.5	6.5	316.2	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.4	6.4	398.1	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.3	6.3	501.2	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase 14 CHEMBL260	Ki	6.3	6.3	501.2	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	6.3	6.3	501.2	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Ki	6.3	6.3	501.2	1
Activin receptor type-1 CHEMBL5903	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	6.2	6.2	631.0	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.1	6.1	794.3	1
G protein-coupled receptor kinase 5 CHEMBL5678	Ki	6.1	6.1	794.3	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.1	6.1	794.3	1
Focal adhesion kinase 1 CHEMBL2695	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.0	6.0	1000.0	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	5.9	5.9	1258.9	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	5.8	5.8	1584.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.8	5.8	1584.9	1
Protein kinase C theta type CHEMBL3920	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
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.7	5.7	1995.3	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.5	5.5	3162.3	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.27	5.26	5380.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Casein kinase I isoform alpha	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
LIM domain kinase 1	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk1	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	79.43	nM	7.1	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...	-
Serine/threonine-protein kinase Nek2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor alpha	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK3	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...	-
Cyclin-dependent kinase 5	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Hepatocyte growth factor receptor	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL2094269	Trypanosoma brucei brucei	2
-	10.6019/CHEMBL2094269	MRC5	1

Data from ChEMBL 36 via Core Engine