Compound Detail

CHEMBL3787584

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CCN(CC)Cc1cccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3787584
Phase	Preclinical
Structure Type	MOL
InChI Key	QRVWMWPFAKMZQT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.5

MW (Da)

4.25

ALogP

HBA

HBD

77.6

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 CHEMBL2366565	IC50	5.52	5.52	3000.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.51	5.51	3100.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.92	4.92	12000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3	IC50	=	3000.0	nM	5.52	Inhibition of pig brain GSK3alpha/GSK3beta using GS-1 as substrate	27019296
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	3100.0	nM	5.51	Inhibition of human recombinant CDK5/p25 using histone H1 as substrate	27019296
NON-PROTEIN TARGET	IC50	=	12000.0	nM	4.92	Antiproliferative activity against human HCT116 cells after 48 hrs by Hoechst 33...	27019296

PubMed	DOI	Target Context	# Activities
27019296	10.1016/j.ejmech.2016.02.072	NON-PROTEIN TARGET	4
27019296	10.1016/j.ejmech.2016.02.072	Cyclin-dependent kinase 5/CDK5 activator 1	1
27019296	10.1016/j.ejmech.2016.02.072	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
27019296	10.1016/j.ejmech.2016.02.072	Glycogen synthase kinase-3	1
27019296	10.1016/j.ejmech.2016.02.072	Unchecked	1
27019296	10.1016/j.ejmech.2016.02.072	MDA-MB-231	1
27019296	10.1016/j.ejmech.2016.02.072	NCI-H727	1

Data from ChEMBL 36 via Core Engine