Compound Detail

CHEMBL3798011

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C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3798011
Phase	Preclinical
Structure Type	MOL
InChI Key	WNYKGJHEQVIFGL-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.5

MW (Da)

3.76

ALogP

HBA

HBD

83.0

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 9.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein kinase C theta type CHEMBL3920	IC50	9.6	8.406	0.2	5
Protein kinase C alpha type CHEMBL299	IC50	7.37	6.865	43.0	2
Whole blood CHEMBL2367389	IC50	6.75	6.75	180.0	1
Mus musculus CHEMBL375	IC50	6.17	6.17	682.0	1

Parameter	Value	Units	Species
AUC	172.0	ng.hr.mL-1	Mus musculus
CL	27.35	mL.min-1.kg-1	Mus musculus
CL	0.03	mL.min-1.kg-1	Mus musculus
F	28.0	%	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein kinase C theta type	IC50	=	0.25	nM	9.6	Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in bacu...	27117263
Protein kinase C theta type	IC50	=	0.8	nM	9.1	Inhibition of PKC theta (unknown origin) in presence of ATP at Km	38307441
Protein kinase C theta type	IC50	=	8.8	nM	8.06	Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP	38307441
Protein kinase C theta type	IC50	=	11.0	nM	7.96	Inhibition of PKCtheta in human Jurkat cells after overnight incubation by lumin...	27117263
Protein kinase C alpha type	IC50	=	43.0	nM	7.37	Inhibition of PKC alpha (unknown origin) in presence of ATP at Km	38307441
Protein kinase C theta type	IC50	=	49.0	nM	7.31	Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of I...	38307441
Whole blood	IC50	=	180.0	nM	6.75	Inhibition of T-activator CD3/CD28 stimulated IL2 production in human whole bloo...	27117263
Protein kinase C alpha type	IC50	=	435.0	nM	6.36	Inhibition of PKC alpha (unknown origin) in presence of 1 mM ATP	38307441
Mus musculus	IC50	=	682.0	nM	6.17	Inhibition of anti-CD3-antibody-induced IL2 production in Balb/c mouse administe...	27117263

PubMed	DOI	Target Context	# Activities
27117263	10.1016/j.bmc.2016.04.008	Mus musculus	5
38307441	10.1016/j.bmcl.2024.129630	ADMET	3
38307441	10.1016/j.bmcl.2024.129630	Protein kinase C theta type	3
27117263	10.1016/j.bmc.2016.04.008	Protein kinase C theta type	2
27117263	10.1016/j.bmc.2016.04.008	Whole blood	2
38307441	10.1016/j.bmcl.2024.129630	Protein kinase C alpha type	2
27117263	10.1016/j.bmc.2016.04.008	Cell division cycle 7-related protein kinase	1
27117263	10.1016/j.bmc.2016.04.008	Casein kinase I isoform delta	1
27117263	10.1016/j.bmc.2016.04.008	Aurora kinase B	1
38307441	10.1016/j.bmcl.2024.129630	Unchecked	1
27117263	10.1016/j.bmc.2016.04.008	MAP kinase-activated protein kinase 2	1
27117263	10.1016/j.bmc.2016.04.008	Mitogen-activated protein kinase 3	1
27117263	10.1016/j.bmc.2016.04.008	CDK2/Cyclin A2	1
27117263	10.1016/j.bmc.2016.04.008	Mitogen-activated protein kinase 14	1
27117263	10.1016/j.bmc.2016.04.008	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
27117263	10.1016/j.bmc.2016.04.008	Rho-associated protein kinase 2	1
27117263	10.1016/j.bmc.2016.04.008	Hepatocyte growth factor receptor	1
27117263	10.1016/j.bmc.2016.04.008	Proto-oncogene tyrosine-protein kinase Src	1
27117263	10.1016/j.bmc.2016.04.008	Focal adhesion kinase 1	1
27117263	10.1016/j.bmc.2016.04.008	Protein kinase C alpha type	1

Data from ChEMBL 36 via Core Engine