Compound Detail

CHEMBL1965631

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CN(C)CC(=O)Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1965631
Phase	Preclinical
Structure Type	MOL
InChI Key	FLHJZUQGFPJXRD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

375.4

MW (Da)

2.37

ALogP

HBA

HBD

91.7

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H21N7O
MW	375.44
Aromatic Rings	4
Heavy Atoms	28
NP-Likeness	-1.92

Activity Summary

Ki 31 meas. best 8.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL262	Ki	8.2	8.2	6.3	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.6	7.6	25.1	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	7.5	7.5	31.6	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.1	7.1	79.4	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	7.0	7.0	100.0	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	7.0	7.0	100.0	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	6.8	6.8	158.5	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.8	6.8	158.5	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	6.62	6.61	242.0	2
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	Ki	6.4	6.4	398.1	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.2	6.2	631.0	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.0	6.0	1000.0	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.9	5.9	1258.9	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	5.7	5.7	1995.3	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.7	5.7	1995.3	1
Casein kinase II subunit alpha CHEMBL3629	Ki	5.5	5.5	3162.3	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	5.5	5.5	3162.3	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.4	5.4	3981.1	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.3	5.3	5011.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	5.3	5.3	5011.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.2	5.2	6309.6	1
Aurora kinase B CHEMBL2185	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 beta	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 1	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	242.0	nM	6.62	Inhibition Assay: 6 data point. Cdc7 kinase assays were carried out in 25 mM HEP...	-
Cell division cycle 7-related protein kinase	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 13	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Sgk2	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine