Compound Detail

CHEMBL457313

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Nc1ncnc2c1sc1ncccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL457313
Phase	Preclinical
Structure Type	MOL
InChI Key	IMEJWFYOEAPMPR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

202.2

MW (Da)

1.82

ALogP

HBA

HBD

64.7

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.51

Ki 1 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.51	7.51	31.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	6.17	6.17	680.0	1
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) CHEMBL2111377	Ki	5.92	5.92	1200.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	IC50	5.55	5.55	2800.0	1
LIM domain kinase 1 CHEMBL3836	IC50	5.05	5.05	9000.0	3
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) CHEMBL2111377	IC50	4.92	4.92	12000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	31.0	nM	7.51	Inhibition of pig CK1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA as...	23124214
Dual specificity protein kinase CLK1	IC50	=	680.0	nM	6.17	Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli us...	23124214
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)	Ki	=	1200.0	nM	5.92	Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay	19071019
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	2800.0	nM	5.55	Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli us...	23124214
LIM domain kinase 1	IC50	=	9000.0	nM	5.05	Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo ass...	21852129
LIM domain kinase 1	IC50	=	9000.0	nM	5.05	Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins ...	-
LIM domain kinase 1	IC50	=	9000.0	nM	5.05	Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofil...	-
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)	IC50	=	12000.0	nM	4.92	Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay	19071019

PubMed	DOI	Target Context	# Activities
19071019	10.1016/j.bmcl.2008.11.093	CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)	2
19071019	10.1016/j.bmcl.2008.11.093	Caco-2	1
19071019	10.1016/j.bmcl.2008.11.093	No relevant target	1
21852129	10.1016/j.bmcl.2011.07.050	LIM domain kinase 1	1
23124214	10.1016/j.ejmech.2012.10.006	Cyclin-dependent kinase 5/CDK5 activator 1	1
23124214	10.1016/j.ejmech.2012.10.006	Glycogen synthase kinase-3	1
23124214	10.1016/j.ejmech.2012.10.006	Unchecked	1
23124214	10.1016/j.ejmech.2012.10.006	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
23124214	10.1016/j.ejmech.2012.10.006	Dual specificity protein kinase CLK1	1
-	10.1039/C1MD00137J	LIM domain kinase 1	1
-	10.1039/C1MD00138H	LIM domain kinase 1	1

Data from ChEMBL 36 via Core Engine