Compound Detail

CHEMBL594857

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccc(Br)cc3/C1=N\O)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL594857
Phase	Preclinical
Structure Type	MOL
InChI Key	GRUIILCSOKHKOL-TXNUIROASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.2

MW (Da)

3.37

ALogP

HBA

HBD

102.8

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.85	5.85	1400.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.48	5.48	3300.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	4.4	4.4	40000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1400.0	nM	5.85	Inhibition of Marthasterias glacialis CDK1/cyclin-B assessed as [gamma-33P]ATP i...	19665384
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	3300.0	nM	5.48	Inhibition of GST-fused CDK5/p25 expressed in Escherichia coli assessed as [gamm...	19665384
Glycogen synthase kinase-3	IC50	=	40000.0	nM	4.4	Inhibition of porcine brain GSK3alpha/beta assessed as [gamma-33P]ATP incorporat...	19665384

PubMed	DOI	Target Context	# Activities
19665384	10.1016/j.bmc.2009.07.051	Unchecked	2
19665384	10.1016/j.bmc.2009.07.051	Cyclin-dependent kinase 5/CDK5 activator 1	1
19665384	10.1016/j.bmc.2009.07.051	Glycogen synthase kinase-3	1
19665384	10.1016/j.bmc.2009.07.051	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1

Data from ChEMBL 36 via Core Engine