Compound Detail

CHEMBL1996646

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COc1cccc(OC)c1CNc1nc(NC2CCCCC2)nc2ccc(Cl)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1996646
Phase	Preclinical
Structure Type	MOL
InChI Key	NECQZMQPXFYVOY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

426.9

MW (Da)

5.66

ALogP

HBA

HBD

68.3

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H27ClN4O2
MW	426.95
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-1.08

Activity Summary

Ki 52 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	9.0	9.0	1.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	8.1	8.1	7.9	1
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	8.0	8.0	10.0	1
Aurora kinase B CHEMBL2185	Ki	7.7	7.7	19.9	1
NT-3 growth factor receptor CHEMBL5608	Ki	7.4	7.4	39.8	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	7.2	7.2	63.1	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	7.1	7.1	79.4	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	7.0	7.0	100.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.9	6.9	125.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.7	6.7	199.5	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	6.4	6.4	398.1	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	6.3	6.3	501.2	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.2	6.2	631.0	1
Aurora kinase A CHEMBL4722	Ki	6.2	6.2	631.0	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	6.1	6.1	794.3	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.1	6.1	794.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.0	6.0	1000.0	1
Protein kinase C theta type CHEMBL3920	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.0	6.0	1000.0	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Ki	6.0	6.0	1000.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.9	5.9	1258.9	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.9	5.9	1258.9	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	5.9	5.9	1258.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	5.9	5.9	1258.9	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.8	5.8	1584.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.8	5.8	1584.9	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	5.7	5.7	1995.3	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	5.7	5.7	1995.3	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.7	5.7	1995.3	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.7	5.7	1995.3	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.7	5.7	1995.3	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	5.7	5.7	1995.3	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	5.7	5.7	1995.3	1
Calcium/calmodulin-dependent protein kinase type 1D CHEMBL5073	Ki	5.6	5.6	2511.9	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	5.6	5.6	2511.9	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	Ki	5.5	5.5	3162.3	1
Calcium/calmodulin-dependent protein kinase type II subunit alpha CHEMBL4147	Ki	5.5	5.5	3162.3	1
Death-associated protein kinase 3 CHEMBL2468	Ki	5.4	5.4	3981.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	Ki	=	1.0	nM	9.0	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...	-
Platelet-derived growth factor receptor beta	Ki	=	10.0	nM	8.0	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...	-
NT-3 growth factor receptor	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor alpha	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	100.0	nM	7.0	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...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Hepatocyte growth factor receptor	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage-stimulating protein receptor	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor TYRO3	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor receptor	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine