Compound Detail

CHEMBL5182235

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CN(C1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5182235
Phase	Preclinical
Structure Type	MOL
InChI Key	NAYXGFSGXGZZCZ-ZROIWOOFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

321.3

MW (Da)

2.38

ALogP

HBA

HBD

63.2

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H15N3O3
MW	321.34
Aromatic Rings	2
Heavy Atoms	24
NP-Likeness	-0.56

Activity Summary

IC50 11 meas. best 6.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	6.89	6.89	130.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	6.51	6.51	310.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.5	6.5	320.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.42	6.42	380.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.17	6.17	680.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	5.92	5.92	1200.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	5.75	5.75	1800.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	5.7	5.7	2000.0	1
Casein kinase 2 CHEMBL3832943	IC50	5.68	5.68	2100.0	1
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	5.58	5.58	2600.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	5.21	5.21	6200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	130.0	nM	6.89	Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli usi...	34928152
Dual specificity protein kinase CLK1	IC50	=	310.0	nM	6.51	Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	320.0	nM	6.5	Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli us...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	380.0	nM	6.42	Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli u...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	680.0	nM	6.17	Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli u...	34928152
Dual specificity protein kinase CLK2	IC50	=	1200.0	nM	5.92	Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli usi...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	1800.0	nM	5.75	Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli us...	34928152
Serine/threonine-protein kinase pim-1	IC50	=	2000.0	nM	5.7	Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone...	34928152
Casein kinase 2	IC50	=	2100.0	nM	5.68	Inhibition of human recombinant CK2 using RRRDDDSDDD peptide as substrate incuba...	34928152
Dual specificity protein kinase CLK3	IC50	=	2600.0	nM	5.58	Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli usi...	34928152
Glycogen synthase kinase-3	IC50	=	6200.0	nM	5.21	Inhibition of porcine brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQpSEDEEE as...	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	ADMET	1
34928152	10.1021/acs.jmedchem.1c01141	HT-22	1
34928152	10.1021/acs.jmedchem.1c01141	Cannabinoid receptor 1	1

Data from ChEMBL 36 via Core Engine