Compound Detail

CHEMBL210887

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O=C(Nc1nc2ccccc2n1CCCO)c1cccc([N+](=O)[O-])c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL210887
Phase	Preclinical
Structure Type	MOL
InChI Key	VBIYDORVDCFKHM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

340.3

MW (Da)

2.58

ALogP

HBA

HBD

110.3

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H16N4O4
MW	340.34
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-1.76

Activity Summary

Ki 31 meas. best 7.8

IC50 1 meas. best 6.82

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
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	7.7	7.7	19.9	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	7.1	7.1	79.4	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	IC50	6.82	6.82	150.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.7	6.7	199.5	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.7	6.7	199.5	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.6	6.6	251.2	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	6.6	6.6	251.2	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.6	6.6	251.2	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.5	6.5	316.2	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	6.4	6.4	398.1	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	6.1	6.1	794.3	1
Casein kinase I isoform alpha CHEMBL2793	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.9	5.9	1258.9	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.8	5.8	1584.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.8	5.8	1584.9	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	5.8	5.8	1584.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.6	5.6	2511.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	5.6	5.6	2511.9	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.6	5.6	2511.9	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.5	5.5	3162.3	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.3	5.3	5011.9	1
Aurora kinase B CHEMBL2185	Ki	5.3	5.3	5011.9	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.1	5.1	7943.3	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	5.1	5.1	7943.3	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	85.11	uL.min-1.(10^6cells)-1	Rattus norvegicus
CL	112.2	mL.min-1.g-1	Homo sapiens

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...	-
Interleukin-1 receptor-associated kinase 1	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Interleukin-1 receptor-associated kinase 4	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Interleukin-1 receptor-associated kinase 4	IC50	=	150.0	nM	6.82	Inhibition of IRAK4	16563752
NT-3 growth factor receptor	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform delta	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ITK/TSK	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform alpha	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
SRSF protein kinase 1	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-5	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3301361	ADMET	3
16563752	10.1016/j.bmcl.2006.03.020	Interleukin-1 receptor-associated kinase 4	1
-	10.6019/CHEMBL3301361	No relevant target	1

Data from ChEMBL 36 via Core Engine