Compound Detail

CHEMBL5202202

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O=C1NC(Nc2ccc(N3CCNCC3)cc2)=N/C1=C\c1ccc2c(c1)OCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5202202
Phase	Preclinical
Structure Type	MOL
InChI Key	JBFOGRDEYAYPMV-BOPFTXTBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

391.4

MW (Da)

1.76

ALogP

HBA

HBD

87.2

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H21N5O3
MW	391.43
Aromatic Rings	2
Heavy Atoms	29
NP-Likeness	-0.73

Activity Summary

IC50 11 meas. best 6.46

EC50 1 meas. best 6.04

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.46	6.46	350.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.39	6.39	410.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	6.38	6.38	420.0	1
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	6.28	6.28	520.0	1
HT-22 CHEMBL614316	EC50	6.04	6.04	910.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.02	6.02	950.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	5.92	5.92	1200.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	5.75	5.75	1800.0	1
Casein kinase 2 CHEMBL3832943	IC50	5.64	5.64	2300.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	5.62	5.62	2400.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	5.21	5.21	6100.0	1
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	5.05	5.05	9000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	350.0	nM	6.46	Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli u...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	410.0	nM	6.39	Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli us...	34928152
Dual specificity protein kinase CLK1	IC50	=	420.0	nM	6.38	Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi...	34928152
Dual specificity protein kinase CLK4	IC50	=	520.0	nM	6.28	Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli usi...	34928152
HT-22	EC50	=	910.0	nM	6.04	Neuroprotective activity against glutamate-induced cell death in mouse HT-22 cel...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	950.0	nM	6.02	Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli u...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	1200.0	nM	5.92	Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli us...	34928152
Dual specificity protein kinase CLK2	IC50	=	1800.0	nM	5.75	Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli usi...	34928152
Casein kinase 2	IC50	=	2300.0	nM	5.64	Inhibition of human recombinant CK2 using RRRDDDSDDD peptide as substrate incuba...	34928152
Glycogen synthase kinase-3	IC50	=	2400.0	nM	5.62	Inhibition of porcine brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQpSEDEEE as...	34928152
Serine/threonine-protein kinase pim-1	IC50	=	6100.0	nM	5.21	Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone...	34928152
Dual specificity protein kinase CLK3	IC50	=	9000.0	nM	5.05	Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli usi...	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