Compound Detail

CHEMBL4077967

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CN(C)Cc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4077967
Phase	Preclinical
Structure Type	MOL
InChI Key	GDZULWKNFKCRJP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

443.9

MW (Da)

4.61

ALogP

HBA

HBD

54.3

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H22ClN3O2
MW	443.93
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-0.67

Activity Summary

IC50 10 meas. best 8.43

Ki 2 meas. best 9.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein kinase C beta type CHEMBL3045	Ki	9.3	9.3	0.5	1
Protein kinase C alpha type CHEMBL299	Ki	9.0	9.0	1.0	1
Protein kinase C beta type CHEMBL3045	IC50	8.43	8.43	3.7	1
Protein kinase C alpha type CHEMBL299	IC50	8.4	8.4	4.0	1
Protein kinase C delta type CHEMBL2996	IC50	6.67	6.67	214.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	6.66	6.66	220.0	1
Protein kinase C theta type CHEMBL3920	IC50	6.58	6.49	263.0	2
PBMC CHEMBL613107	IC50	6.56	6.56	277.0	1
Protein kinase C beta type CHEMBL3042	IC50	6.53	6.53	296.0	1
Protein kinase C epsilon type CHEMBL3582	IC50	6.4	6.4	402.0	1
Protein kinase C eta type CHEMBL3616	IC50	6.25	6.25	565.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein kinase C beta type	Ki	=	0.5	nM	9.3	Reversible competitive inhibition of PKCbeta1 (unknown origin)	28131714
Protein kinase C alpha type	Ki	=	1.0	nM	9.0	Reversible competitive inhibition of PKCalpha (unknown origin)	28131714
Protein kinase C beta type	IC50	=	3.7	nM	8.43	Inhibition of PKCbeta1 (unknown origin) after 60 mins in presence of [gamma33P]A...	28131714
Protein kinase C alpha type	IC50	=	4.0	nM	8.4	Inhibition of PKCalpha (unknown origin) after 60 mins in presence of [gamma33P]A...	28131714
Protein kinase C delta type	IC50	=	214.0	nM	6.67	Inhibition of PKCdelta (unknown origin) after 60 mins in presence of [gamma33P]A...	28131714
Cyclin-dependent kinase 2	IC50	=	220.0	nM	6.66	Inhibition of CDK2 (unknown origin)	28131714
Protein kinase C theta type	IC50	=	263.0	nM	6.58	Inhibition of PKCtheta (unknown origin) after 60 mins in presence of [gamma33P]A...	28131714
PBMC	IC50	=	277.0	nM	6.56	Inhibition of human PBMC proliferation assessed as decrease in [3H]-TdR uptake a...	28131714
Protein kinase C beta type	IC50	=	296.0	nM	6.53	Inhibition of PKCbeta in mouse B cells assessed as reduction in IgM-stimulated c...	28131714
Protein kinase C epsilon type	IC50	=	402.0	nM	6.4	Inhibition of PKCepsilon (unknown origin) after 60 mins in presence of [gamma33P...	28131714
Protein kinase C theta type	IC50	=	402.0	nM	6.4	Inhibition of PKCtheta in human Jurkat T cells assessed as reduction in anti-CD3...	28131714
Protein kinase C eta type	IC50	=	565.0	nM	6.25	Inhibition of PKCeta (unknown origin) after 60 mins in presence of [gamma33P]ATP...	28131714

Literature References

PubMed	DOI	Target Context	# Activities
28131714	10.1016/j.bmcl.2017.01.038	Protein kinase C beta type	3
28131714	10.1016/j.bmcl.2017.01.038	Protein kinase C alpha type	2
28131714	10.1016/j.bmcl.2017.01.038	Protein kinase C theta type	2
28131714	10.1016/j.bmcl.2017.01.038	Cyclin-dependent kinase 2	2
28131714	10.1016/j.bmcl.2017.01.038	No relevant target	2
28131714	10.1016/j.bmcl.2017.01.038	Protein kinase C delta type	1
28131714	10.1016/j.bmcl.2017.01.038	Protein kinase C epsilon type	1
28131714	10.1016/j.bmcl.2017.01.038	Protein kinase C eta type	1
28131714	10.1016/j.bmcl.2017.01.038	PBMC	1

Data from ChEMBL 36 via Core Engine