Compound Detail

CHEMBL5208980

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O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)CCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5208980
Phase	Preclinical
Structure Type	MOL
InChI Key	RGKOSKZCLZXDJI-PTNGSMBKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

305.3

MW (Da)

2.56

ALogP

HBA

HBD

62.7

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H15N3O2
MW	305.34
Aromatic Rings	2
Heavy Atoms	23
NP-Likeness	-0.61

Activity Summary

IC50 10 meas. best 7.72

EC50 1 meas. best 5.16

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	7.72	7.72	19.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	7.66	7.66	22.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.5	7.5	32.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	7.39	7.39	41.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	7.06	7.06	88.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	6.92	6.92	120.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	6.62	6.62	240.0	1
Casein kinase 2 CHEMBL3832943	IC50	5.96	5.96	1100.0	1
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	5.92	5.92	1200.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	5.5	5.5	3200.0	1
HT-22 CHEMBL614316	EC50	5.16	5.16	7000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	19.0	nM	7.72	Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli usi...	34928152
Dual specificity protein kinase CLK1	IC50	=	22.0	nM	7.66	Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	32.0	nM	7.5	Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli u...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	41.0	nM	7.39	Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli us...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	88.0	nM	7.06	Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli u...	34928152
Dual specificity protein kinase CLK2	IC50	=	120.0	nM	6.92	Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli usi...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	240.0	nM	6.62	Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli us...	34928152
Casein kinase 2	IC50	=	1100.0	nM	5.96	Inhibition of human recombinant CK2 using RRRDDDSDDD peptide as substrate incuba...	34928152
Dual specificity protein kinase CLK3	IC50	=	1200.0	nM	5.92	Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli usi...	34928152
Serine/threonine-protein kinase pim-1	IC50	=	3200.0	nM	5.5	Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone...	34928152
HT-22	EC50	=	7000.0	nM	5.16	Neuroprotective activity against glutamate-induced cell death in mouse HT-22 cel...	34928152

Literature References

PubMed	DOI	Target Context	# Activities
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	2
34928152	10.1021/acs.jmedchem.1c01141	Unchecked	2
34928152	10.1021/acs.jmedchem.1c01141	Glycogen synthase kinase-3	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity protein kinase CLK4	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity protein kinase CLK3	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity protein kinase CLK1	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity protein kinase CLK2	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity tyrosine-phosphorylation-regulated kinase 3	1
34928152	10.1021/acs.jmedchem.1c01141	Serine/threonine-protein kinase pim-1	1
34928152	10.1021/acs.jmedchem.1c01141	Casein kinase 2	1
34928152	10.1021/acs.jmedchem.1c01141	HT-22	1
34928152	10.1021/acs.jmedchem.1c01141	Cannabinoid receptor 1	1
34928152	10.1021/acs.jmedchem.1c01141	ADMET	1

Data from ChEMBL 36 via Core Engine