Compound Detail

CHEMBL246970

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NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL246970
Phase	Preclinical
Structure Type	MOL
InChI Key	TUJUZVJICDSNLY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

404.9

MW (Da)

3.83

ALogP

HBA

HBD

119.0

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H25ClN6O2
MW	404.90
Aromatic Rings	2
Heavy Atoms	28
NP-Likeness	-1.50

Activity Summary

Ki 34 meas. best 7.3

IC50 8 meas. best 7.34

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein kinase C theta type CHEMBL3920	IC50	7.34	6.6933	46.0	3
Protein kinase C delta type CHEMBL2996	Ki	7.3	7.3	50.1	1
T-cell CHEMBL614309	IC50	7.08	7.08	84.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.4	6.4	398.1	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.2	6.2	631.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.2	6.2	631.0	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	6.2	6.2	631.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.2	6.2	631.0	1
Cyclin-dependent kinase 2 CHEMBL301	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
Cytochrome P450 3A4 CHEMBL340	IC50	6.16	6.005	700.0	2
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	6.1	6.1	794.3	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.1	6.1	794.3	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.0	6.0	1000.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	6.0	6.0	1000.0	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	5.9	5.9	1258.9	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.8	5.8	1584.9	1
Megakaryocyte-associated tyrosine-protein kinase CHEMBL4175	Ki	5.8	5.8	1584.9	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.8	5.8	1584.9	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.7	5.7	1995.3	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.7	5.7	1995.3	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.6	5.6	2511.9	1
Aurora kinase B CHEMBL2185	Ki	5.6	5.6	2511.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase DCLK1 CHEMBL5683	Ki	5.4	5.4	3981.1	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.37	5.37	4300.0	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.3	5.3	5011.9	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.2	5.2	6309.6	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.8	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein kinase C theta type	IC50	=	46.0	nM	7.34	Inhibition of PKCtheta by FP assay	17055721
Protein kinase C delta type	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
T-cell	IC50	=	84.0	nM	7.08	Inhibition of IL2 production in anti-CD3/anti-CD8 mAbs-stimulated human CD4+ T c...	17055721
Ribosomal protein S6 kinase alpha-3	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	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 5	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C theta type	IC50	=	290.0	nM	6.54	Inhibition of PKCtheta in presence of 50 uM ATP	17055721
Tyrosine-protein kinase FRK	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C theta type	IC50	=	630.0	nM	6.2	Inhibition of PKCtheta in presence of 100 uM ATP	17055721
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit delta	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cytochrome P450 3A4	IC50	=	700.0	nM	6.16	Inhibition of CYP3A4 in presence of BFC substrate	17055721
Calcium/calmodulin-dependent protein kinase type II subunit gamma	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Interleukin-1 receptor-associated kinase 1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cytochrome P450 2C9	IC50	=	1000.0	nM	6.0	Inhibition of CYP2C9	17055721

Literature References

PubMed	DOI	Target Context	# Activities
17055721	10.1016/j.bmcl.2006.09.056	Protein kinase C theta type	3
17055721	10.1016/j.bmcl.2006.09.056	Cytochrome P450 3A4	2
17055721	10.1016/j.bmcl.2006.09.056	Caco-2	2
17055721	10.1016/j.bmcl.2006.09.056	Cytochrome P450 2C9	1
17055721	10.1016/j.bmcl.2006.09.056	T-cell	1
17055721	10.1016/j.bmcl.2006.09.056	Cytochrome P450 2D6	1
17055721	10.1016/j.bmcl.2006.09.056	Liver microsomes	1

Data from ChEMBL 36 via Core Engine