Compound Detail

CHEMBL316239

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NC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL316239
Phase	Preclinical
Structure Type	MOL
InChI Key	JPLUPRIZLHXUPQ-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.5

MW (Da)

2.91

ALogP

HBA

HBD

91.3

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.48

EC50 1 meas. best 5.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein kinase C beta type CHEMBL3045	IC50	7.48	7.4	33.0	2
Protein kinase C eta type CHEMBL3616	IC50	6.62	6.62	240.0	1
Protein kinase C (PKC) CHEMBL2094266	IC50	6.1	6.1	790.0	1
Protein kinase C alpha type CHEMBL299	IC50	5.96	5.96	1100.0	1
Protein kinase C gamma type CHEMBL2938	IC50	5.68	5.68	2100.0	1
Protein kinase C delta type CHEMBL2996	IC50	5.58	5.58	2600.0	1
Unchecked CHEMBL612545	IC50	5.57	4.825	2700.0	2
Molecular identity unknown CHEMBL612546	EC50	5.12	5.12	7500.0	1
Protein kinase C zeta type CHEMBL3438	IC50	4.36	4.36	44000.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	4.05	4.05	89000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein kinase C beta type	IC50	=	33.0	nM	7.48	Inhibition of Protein kinase C beta 2	8709095
Protein kinase C beta type	IC50	=	48.0	nM	7.32	Inhibition of Protein kinase C beta 1	8709095
Protein kinase C eta type	IC50	=	240.0	nM	6.62	Inhibition of Protein kinase C eta	8709095
Protein kinase C (PKC)	IC50	=	790.0	nM	6.1	Inhibition of rat brain Protein kinase C	8709095
Protein kinase C alpha type	IC50	=	1100.0	nM	5.96	Inhibition of Protein kinase C alpha	8709095
Protein kinase C gamma type	IC50	=	2100.0	nM	5.68	Inhibition of Protein kinase C gamma	8709095
Protein kinase C delta type	IC50	=	2600.0	nM	5.58	Inhibition of Protein kinase C delta	8709095
Unchecked	IC50	=	2700.0	nM	5.57	Inhibition of purified mammalian brain calcium [Ca(2+)]/Calmodulin dependent kin...	8709095
Molecular identity unknown	EC50	=	7500.0	nM	5.12	Effective concentration for 50% inhibition of endothelial cell- based plasminoge...	8709095
Protein kinase C zeta type	IC50	=	44000.0	nM	4.36	Inhibition of Protein kinase C zeta	8709095
Unchecked	IC50	=	83000.0	nM	4.08	Inhibition of Bovine heart cAMP-dependent protein kinase	8709095
Proto-oncogene tyrosine-protein kinase Src	IC50	=	89000.0	nM	4.05	Inhibition of src kinase	8709095

PubMed	DOI	Target Context	# Activities
8709095	10.1021/jm950588y	Unchecked	4
8709095	10.1021/jm950588y	Protein kinase C beta type	2
8709095	10.1021/jm950588y	Protein kinase C alpha type	1
8709095	10.1021/jm950588y	Protein kinase C gamma type	1
8709095	10.1021/jm950588y	Protein kinase C delta type	1
8709095	10.1021/jm950588y	Protein kinase C epsilon type	1
8709095	10.1021/jm950588y	Protein kinase C zeta type	1
8709095	10.1021/jm950588y	Protein kinase C eta type	1
8709095	10.1021/jm950588y	Proto-oncogene tyrosine-protein kinase Src	1
8709095	10.1021/jm950588y	Protein kinase C (PKC)	1
8709095	10.1021/jm950588y	Molecular identity unknown	1
8709095	10.1021/jm950588y	ADMET	1

Data from ChEMBL 36 via Core Engine