Compound Detail

CHEMBL1964399

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc(Nc2nccc(Nc3c(NC(C)C(C)(C)C)c(=O)c3=O)n2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1964399
Phase	Preclinical
Structure Type	MOL
InChI Key	RKKIDHHGKNGTQI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

425.5

MW (Da)

3.42

ALogP

HBA

HBD

114.5

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H27N5O4
MW	425.49
Aromatic Rings	3
Heavy Atoms	31
NP-Likeness	-0.75

Activity Summary

Ki 40 meas. best 8.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	8.1	8.1	7.9	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	7.9	7.9	12.6	1
Death-associated protein kinase 3 CHEMBL2468	Ki	7.7	7.7	19.9	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	7.6	7.6	25.1	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	7.5	7.5	31.6	1
Aurora kinase A CHEMBL4722	Ki	7.4	7.4	39.8	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	7.3	7.3	50.1	1
Aurora kinase B CHEMBL2185	Ki	7.3	7.3	50.1	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	7.0	7.0	100.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.8	6.8	158.5	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	6.6	6.6	251.2	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.6	6.6	251.2	1
LIM domain kinase 1 CHEMBL3836	Ki	6.5	6.5	316.2	1
Casein kinase II subunit alpha CHEMBL3629	Ki	6.5	6.5	316.2	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.2	6.2	631.0	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.2	6.2	631.0	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.2	6.2	631.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.2	6.2	631.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.1	6.1	794.3	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	6.1	6.1	794.3	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.0	6.0	1000.0	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	6.0	6.0	1000.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.7	5.7	1995.3	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	5.6	5.6	2511.9	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.5	5.5	3162.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	5.3	5.3	5011.9	1
Calcium/calmodulin-dependent protein kinase type 1 CHEMBL2493	Ki	5.3	5.3	5011.9	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase PLK4	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK3	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	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	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
3-phosphoinositide-dependent protein kinase 1	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk1	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 3	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MARK2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
LIM domain kinase 1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase II subunit alpha	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	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