Compound Detail

CHEMBL260358

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NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL260358
Phase	Preclinical
Structure Type	MOL
InChI Key	AWSROHDFGOQSME-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

342.8

MW (Da)

2.50

ALogP

HBA

HBD

83.7

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.52	8.52	3.0	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	IC50	7.8	7.8	16.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	5.89	5.89	1300.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.24	5.24	5700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	3.0	nM	8.52	Inhibition of recombinant catalytic subunit PKA by radiometric filter binding as...	18345609
RAC-beta serine/threonine-protein kinase	IC50	=	16.0	nM	7.8	Inhibition of PKBbeta recombinant by radiometric filter binding assay	18345609
Glycogen synthase kinase-3 beta	IC50	=	1300.0	nM	5.89	Inhibition of GSK3-beta in human PC3M cells by ELISA	18345609
NON-PROTEIN TARGET	IC50	=	5700.0	nM	5.24	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