Compound Detail

CHEMBL259998

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NC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL259998
Phase	Preclinical
Structure Type	MOL
InChI Key	ZYRDOEVRNXUXJJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.8

MW (Da)

3.07

ALogP

HBA

HBD

70.8

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAC-beta serine/threonine-protein kinase CHEMBL2431	IC50	8.15	8.15	7.0	1
Unchecked CHEMBL612545	IC50	7.82	7.82	15.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	6.22	6.22	600.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.33	5.215	4700.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAC-beta serine/threonine-protein kinase	IC50	=	7.0	nM	8.15	Inhibition of PKBbeta recombinant by radiometric filter binding assay	18345609
Unchecked	IC50	=	15.0	nM	7.82	Inhibition of recombinant catalytic subunit PKA by radiometric filter binding as...	18345609
Glycogen synthase kinase-3 beta	IC50	=	600.0	nM	6.22	Inhibition of GSK3-beta in human PC3M cells by ELISA	18345609
NON-PROTEIN TARGET	IC50	=	4700.0	nM	5.33	Growth inhibition of human U87MG cells by SRB assay	18345609
NON-PROTEIN TARGET	IC50	=	8000.0	nM	5.1	Growth inhibition of human PC3M cells by SRB assay	18345609

PubMed	DOI	Target Context	# Activities
18345609	10.1021/jm701437d	NON-PROTEIN TARGET	2
18345609	10.1021/jm701437d	Glycogen synthase kinase-3 beta	2
18345609	10.1021/jm701437d	RAC-beta serine/threonine-protein kinase	1
18345609	10.1021/jm701437d	Unchecked	1

Data from ChEMBL 36 via Core Engine