Compound Detail

CHEMBL48082

Enter ChEMBL ID:

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

Nc1nccc(-c2c[nH]c3ccccc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL48082
Phase	Preclinical
Structure Type	MOL
InChI Key	QNMZWFNNJMGJPU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

210.2

MW (Da)

2.21

ALogP

HBA

HBD

67.6

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C12H10N4
MW	210.24
Aromatic Rings	3
Heavy Atoms	16
NP-Likeness	-0.38

Activity Summary

IC50 24 meas. best 6.28

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	6.28	6.28	530.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.23	6.23	588.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	IC50	6.16	6.16	700.0	1
Plasmodium falciparum CHEMBL364	IC50	5.35	5.18	4436.1	6
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.3	5.3	5000.0	1
Unchecked CHEMBL612545	IC50	5.21	5.21	6200.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	4.83	4.145	14810.0	2
Mycolicibacterium smegmatis CHEMBL613088	IC50	4.53	4.53	29500.0	1
Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888	IC50	4.39	4.39	41000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	IC50	=	530.0	nM	6.28	Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate	21623630
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	588.0	nM	6.23	Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in bacul...	28408219
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	700.0	nM	6.16	Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrat...	21623630
Plasmodium falciparum	IC50	=	4440.0	nM	5.35	Antimicrobial activity against Plasmodium falciparum W2 after 72 hrs by LDH acti...	-
Plasmodium falciparum	IC50	=	4440.0	nM	5.35	Antiplasmodial activity against Plasmodium falciparum W2 infected in human RBC a...	26005918
Plasmodium falciparum	IC50	=	4436.09	nM	5.35	Antiplasmodial activity against Plasmodium falciparum W2 infected in human RBC a...	26005918
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	5000.0	nM	5.3	Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP afte...	21623630
Unchecked	IC50	=	6200.0	nM	5.21	Inhibition of pig brain CK1 delta/epsilon using RRKHAAIGpSAYSITA as substrate	21623630
Plasmodium falciparum	IC50	=	9690.0	nM	5.01	Antimicrobial activity against Plasmodium falciparum D6 after 72 hrs by LDH acti...	-
Plasmodium falciparum	IC50	=	9690.0	nM	5.01	Antiplasmodial activity against Plasmodium falciparum D6 infected in human RBC a...	26005918
Plasmodium falciparum	IC50	=	9682.78	nM	5.01	Antiplasmodial activity against Plasmodium falciparum D6 infected in human RBC a...	26005918
Glycogen synthase kinase-3 beta	IC50	=	14810.0	nM	4.83	Inhibition of full-length recombinant human His-tagged GSK3B recombinant in bacu...	28408219
Mycolicibacterium smegmatis	IC50	=	29500.0	nM	4.53	Antibiofilm activity against Mycobacterium smegmatis mc2 155 ATCC 700084 assesse...	33479607
Mitogen-activated protein kinase kinase kinase 14	IC50	=	41000.0	nM	4.39	Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemilumine...	23374866
Glycogen synthase kinase-3 beta	IC50	=	350000.0	nM	3.46	Inhibition of human GSK3-beta	18929433

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1039/C3MD00097D	Unchecked	6
26005918	10.1016/j.ejmech.2015.05.020	Unchecked	4
26005918	10.1016/j.ejmech.2015.05.020	Plasmodium falciparum	4
17157024	10.1016/j.bmc.2006.11.023	Ehrlich	3
-	10.1039/C3MD00097D	Leishmania donovani	2
-	10.1039/C3MD00097D	Plasmodium falciparum	2
-	10.6019/CHEMBL3301361	No relevant target	2
33479607	10.1039/c9md00466a	Mycolicibacterium smegmatis	2
21623630	10.1021/jm200464w	PA-1	1
21623630	10.1021/jm200464w	Glycogen synthase kinase-3	1
21623630	10.1021/jm200464w	Dual specificity protein kinase CLK1	1
21623630	10.1021/jm200464w	HT-22	1
21623630	10.1021/jm200464w	SH-SY5Y	1
21623630	10.1021/jm200464w	IMR-32	1
21623630	10.1021/jm200464w	MCF7	1
17157024	10.1016/j.bmc.2006.11.023	U-251	1
17157024	10.1016/j.bmc.2006.11.023	HepG2	1
15026054	10.1016/j.bmcl.2004.01.050	Casein kinase I	1
15026054	10.1016/j.bmcl.2004.01.050	Glycogen synthase kinase-3 beta	1
15026054	10.1016/j.bmcl.2004.01.050	cAMP-dependent protein kinase (PKA)	1

Data from ChEMBL 36 via Core Engine