Compound Detail

CHEMBL260135

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Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL260135
Phase	Preclinical
Structure Type	MOL
InChI Key	NPHKXSDZIKFIRU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

287.3

MW (Da)

3.27

ALogP

HBA

HBD

80.5

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H13N5
MW	287.33
Aromatic Rings	4
Heavy Atoms	22
NP-Likeness	-0.60

Activity Summary

Ki 17 meas. best 7.5

IC50 10 meas. best 6.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	7.5	7.5	31.6	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.8	6.8	158.5	1
Glycogen synthase kinase-3 CHEMBL2095188	IC50	6.6	6.6	250.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	IC50	6.6	6.6	250.0	4
Glycogen synthase kinase-3 beta CHEMBL262	IC50	6.6	6.6	250.0	1
Unchecked CHEMBL612545	IC50	6.6	5.9825	250.0	4
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.3	6.3	501.2	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.2	6.2	631.0	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.1	6.1	794.3	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	5.9	5.9	1258.9	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.8	5.8	1584.9	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.8	5.8	1584.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.6	5.6	2511.9	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.6	5.6	2511.9	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.5	5.5	3162.3	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.3	5.3	5011.9	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.1	5.1	7943.3	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 alpha	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	IC50	=	250.0	nM	6.6	Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).	12699759
Glycogen synthase kinase-3 alpha	IC50	=	250.0	nM	6.6	Inhibition of human glycogen synthase kinase-3alpha (hGSK-3)	12699760
Glycogen synthase kinase-3 alpha	IC50	=	250.0	nM	6.6	Inhibitory activity to human glycogen synthase kinase-3 alpha (GSK-3alpha) was d...	12941332
Glycogen synthase kinase-3 beta	IC50	=	250.0	nM	6.6	Inhibition of recombinant GSK3-beta	18324764
Unchecked	IC50	=	250.0	nM	6.6	Inhibition of GSK3	17707953
Unchecked	IC50	=	251.19	nM	6.6	Inhibition of GSK3	17707953
Glycogen synthase kinase-3	IC50	=	250.0	nM	6.6	Inhibition of glycogen synthase kinase-3 (unknown origin)	26562543
Glycogen synthase kinase-3 alpha	IC50	=	250.0	nM	6.6	Inhibitory concentration against glycogen synthase kinase-3 alpha	12941333
Dual specificity protein kinase CLK2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-5	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Sgk2	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Unchecked	IC50	=	3000.0	nM	5.52	Inhibitory concentration against CDK1/Cyclin B complex from Marthasterias glacia...	16250643

Literature References

PubMed	DOI	Target Context	# Activities
16250643	10.1021/jm058013g	Unchecked	2
17707953	10.1016/j.ejmech.2007.06.016	Unchecked	2
-	10.6019/CHEMBL3301361	No relevant target	2
12941333	10.1016/s0960-894x(03)00646-2	Glycogen synthase kinase-3 alpha	1
12699759	10.1016/s0960-894x(03)00134-3	Glycogen synthase kinase-3 alpha	1
12699760	10.1016/s0960-894x(03)00135-5	Glycogen synthase kinase-3 alpha	1
12941332	10.1016/s0960-894x(03)00645-0	Glycogen synthase kinase-3 alpha	1
16250643	10.1021/jm058013g	Vascular endothelial growth factor receptor 2	1
16250643	10.1021/jm058013g	Tyrosine-protein kinase Lck	1
16250643	10.1021/jm058013g	HT-29	1
16250643	10.1021/jm058013g	HeLa	1
16250643	10.1021/jm058013g	PC-3	1
18324764	10.1021/jm7009765	Glycogen synthase kinase-3 beta	1
26562543	10.1016/j.ejmech.2015.10.018	Glycogen synthase kinase-3	1
-	10.6019/CHEMBL3988181	Unchecked	1
38318365	10.1016/j.isci.2024.108907	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	1

Data from ChEMBL 36 via Core Engine