Compound Detail

CHEMBL1082153

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Cn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(Cl)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1082153
Phase	Preclinical
Structure Type	MOL
InChI Key	ZFJJSMUJXGVEEW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.9

MW (Da)

2.16

ALogP

HBA

HBD

103.6

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL262	IC50	9.4	9.4	0.4	1
Protein kinase C alpha type CHEMBL299	IC50	6.58	6.58	260.0	1
Unchecked CHEMBL612545	IC50	4.66	4.635	21890.0	2

Parameter	Value	Units	Species
AUC	100.0	ng.hr.mL-1	Mus musculus
Cmax	258.29	nM	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 beta	IC50	=	0.4	nM	9.4	Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to b...	20138512
Protein kinase C alpha type	IC50	=	260.0	nM	6.58	Inhibition of PKCalpha	20138512
Unchecked	IC50	=	21890.0	nM	4.66	Inhibition of ADP-BODIPY binding to Thermotoga maritima HK853 by fluorescence po...	29706527
Unchecked	IC50	=	24430.0	nM	4.61	Inhibition of ADP-BODIPY binding to Thermotoga maritima HK853 in presence of Tri...	29706527

PubMed	DOI	Target Context	# Activities
29706527	10.1016/j.bmc.2018.04.047	Unchecked	4
20138512	10.1016/j.bmcl.2010.01.038	Mus musculus	2
20138512	10.1016/j.bmcl.2010.01.038	No relevant target	1
20138512	10.1016/j.bmcl.2010.01.038	Protein kinase C alpha type	1
20138512	10.1016/j.bmcl.2010.01.038	Glycogen synthase kinase-3 beta	1
29706527	10.1016/j.bmc.2018.04.047	Sensor protein kinase WalK	1

Data from ChEMBL 36 via Core Engine