Compound Detail

CHEMBL1991078

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COc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1991078
Phase	Preclinical
Structure Type	MOL
InChI Key	ZGZVRPRSFXRGCF-UHFFFAOYSA-N

105

Targets

105

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

454.5

MW (Da)

4.14

ALogP

HBA

HBD

107.0

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H22N6O3
MW	454.49
Aromatic Rings	5
Heavy Atoms	34
NP-Likeness	-1.51

Activity Summary

Ki 105 meas. best 8.9

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	8.9	8.9	1.3	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	8.2	8.2	6.3	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.9	7.9	12.6	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	7.9	7.9	12.6	1
Casein kinase II subunit alpha CHEMBL3629	Ki	7.8	7.8	15.8	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	7.8	7.8	15.8	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	7.7	7.7	19.9	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	7.7	7.7	19.9	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	7.6	7.6	25.1	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	7.6	7.6	25.1	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	Ki	7.6	7.6	25.1	1
Death-associated protein kinase 3 CHEMBL2468	Ki	7.5	7.5	31.6	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.3	7.3	50.1	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	7.3	7.3	50.1	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	7.2	7.2	63.1	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	7.2	7.2	63.1	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	7.1	7.1	79.4	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	7.1	7.1	79.4	1
NT-3 growth factor receptor CHEMBL5608	Ki	7.1	7.1	79.4	1
Testis-specific serine/threonine-protein kinase 2 CHEMBL6014	Ki	7.1	7.1	79.4	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.0	7.0	100.0	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	7.0	7.0	100.0	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.0	7.0	100.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.9	6.9	125.9	1
Protein kinase C gamma type CHEMBL2938	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.9	6.9	125.9	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	6.9	6.9	125.9	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	6.8	6.8	158.5	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.7	6.7	199.5	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	6.7	6.7	199.5	1
Aurora kinase B CHEMBL2185	Ki	6.7	6.7	199.5	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.6	6.6	251.2	1
Calcium/calmodulin-dependent protein kinase type 1D CHEMBL5073	Ki	6.6	6.6	251.2	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.6	6.6	251.2	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	6.5	6.5	316.2	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.5	6.5	316.2	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	6.5	6.5	316.2	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.4	6.4	398.1	1
Casein kinase I isoform alpha CHEMBL2793	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
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.4	6.4	398.1	1
Aurora kinase A CHEMBL4722	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.4	6.4	398.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cell division cycle 7-related protein kinase	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase II subunit alpha	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase SYK	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Non-receptor tyrosine-protein kinase TYK2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase TBK1	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-1	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 3	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine