Compound Detail

CHEMBL1996510

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O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1nc(N2CCNCC2)nc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1996510
Phase	Preclinical
Structure Type	MOL
InChI Key	WAKGEHXTOOFEAE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

424.5

MW (Da)

2.09

ALogP

HBA

HBD

103.0

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H20N6O2
MW	424.46
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-0.45

Activity Summary

Ki 30 meas. best 9.5

IC50 8 meas. best 9.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein kinase C theta type CHEMBL3920	Ki	9.5	9.5	0.3	1
Protein kinase C delta type CHEMBL2996	IC50	9.4	9.4	0.4	1
Protein kinase C theta type CHEMBL3920	IC50	9.3	9.3	0.5	1
Protein kinase C alpha type CHEMBL299	IC50	9.3	9.3	0.5	1
Protein kinase C beta type CHEMBL3045	IC50	9.22	9.22	0.6	1
Protein kinase C epsilon type CHEMBL3582	IC50	9.05	9.05	0.9	1
Protein kinase C eta type CHEMBL3616	IC50	9.0	9.0	1.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	7.5	7.5	31.6	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	7.4	7.4	39.8	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	7.3	7.3	50.1	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.29	6.68	51.0	2
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	7.0	7.0	100.0	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	7.0	7.0	100.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.7	6.7	199.5	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.7	6.7	199.5	1
G protein-coupled receptor kinase 5 CHEMBL5678	Ki	6.6	6.6	251.2	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.5	6.5	316.2	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	6.4	6.4	398.1	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.4	6.4	398.1	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	6.4	6.4	398.1	1
Calcium/calmodulin-dependent protein kinase type II subunit alpha CHEMBL4147	Ki	6.3	6.3	501.2	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.2	6.2	631.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.1	6.1	794.3	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	6.1	6.1	794.3	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.1	6.1	794.3	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	6.1	6.1	794.3	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.0	6.0	1000.0	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	5.9	5.9	1258.9	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.7	5.7	1995.3	1
Focal adhesion kinase 1 CHEMBL2695	Ki	5.7	5.7	1995.3	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	5.6	5.6	2511.9	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	5.4	5.4	3981.1	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	85.0	ng/g.hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein kinase C theta type	Ki	=	0.3162	nM	9.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C delta type	IC50	=	0.4	nM	9.4	Inhibition of PKCdelta by scintillation proximity assay	21797275
Protein kinase C alpha type	IC50	=	0.5	nM	9.3	Inhibition of PKCalpha by scintillation proximity assay	21797275
Protein kinase C theta type	IC50	=	0.5	nM	9.3	Inhibition of PKCtheta by scintillation proximity assay	21797275
Protein kinase C beta type	IC50	=	0.6	nM	9.22	Inhibition of PKCbeta-1 by scintillation proximity assay	21797275
Protein kinase C epsilon type	IC50	=	0.9	nM	9.05	Inhibition of PKCepsilon by scintillation proximity assay	21797275
Protein kinase C eta type	IC50	=	1.0	nM	9.0	Inhibition of PKCeta by scintillation proximity assay	21797275
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NON-PROTEIN TARGET	IC50	=	51.0	nM	7.29	Immunosuppressive activity in human lymphocytes assessed as alloantigen-induced ...	21797275
Macrophage-stimulating protein receptor	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	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...	-
G protein-coupled receptor kinase 5	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Hepatocyte growth factor receptor	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
21797275	10.1021/jm200469u	NON-PROTEIN TARGET	2
21797275	10.1021/jm200469u	Protein kinase C alpha type	1
21797275	10.1021/jm200469u	Protein kinase C beta type	1
21797275	10.1021/jm200469u	Protein kinase C delta type	1
21797275	10.1021/jm200469u	Protein kinase C epsilon type	1
21797275	10.1021/jm200469u	Protein kinase C eta type	1
21797275	10.1021/jm200469u	Protein kinase C theta type	1
21797275	10.1021/jm200469u	Blood	1

Data from ChEMBL 36 via Core Engine