Compound Detail

CHEMBL1996791

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Nc1ncnc2c1c(I)nn2C1CCC(O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1996791
Phase	Preclinical
Structure Type	MOL
InChI Key	RPGBQFNDFPEOON-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

359.2

MW (Da)

1.49

ALogP

HBA

HBD

89.8

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C11H14IN5O
MW	359.17
Aromatic Rings	2
Heavy Atoms	18
NP-Likeness	-0.63

Activity Summary

Ki 44 meas. best 7.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.8	7.8	15.8	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	7.5	7.5	31.6	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	7.1	7.1	79.4	1
Casein kinase I isoform delta CHEMBL2828	Ki	7.0	7.0	100.0	1
Casein kinase I isoform alpha CHEMBL2793	Ki	6.8	6.8	158.5	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	6.3	6.3	501.2	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.2	6.2	631.0	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	6.2	6.2	631.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.1	6.1	794.3	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.1	6.1	794.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.1	6.1	794.3	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.0	6.0	1000.0	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.0	6.0	1000.0	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	6.0	6.0	1000.0	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.0	6.0	1000.0	1
Insulin receptor CHEMBL1981	Ki	6.0	6.0	1000.0	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	5.9	5.9	1258.9	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	5.9	5.9	1258.9	1
Aurora kinase B CHEMBL2185	Ki	5.9	5.9	1258.9	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.8	5.8	1584.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.7	5.7	1995.3	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	5.7	5.7	1995.3	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.7	5.7	1995.3	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.7	5.7	1995.3	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.6	5.6	2511.9	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	5.5	5.5	3162.3	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.5	5.5	3162.3	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.4	5.4	3981.1	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.3	5.3	5011.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.1	5.1	7943.3	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.1	5.1	7943.3	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.0	5.0	10000.0	1
LIM domain kinase 1 CHEMBL3836	Ki	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform delta	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform alpha	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor receptor	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fer	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ephrin type-A receptor 2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase Src	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