Compound Detail

CHEMBL5195216

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CN1CCN(c2ccc(NC3=N/C(=C\C4=COc5ccccc5O4)C(=O)N3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5195216
Phase	Preclinical
Structure Type	MOL
InChI Key	UJFIKRCFDAMOMY-RGEXLXHISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

417.5

MW (Da)

2.53

ALogP

HBA

HBD

78.4

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H23N5O3
MW	417.47
Aromatic Rings	2
Heavy Atoms	31
NP-Likeness	-0.50

Activity Summary

IC50 11 meas. best 8.15

EC50 1 meas. best 4.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	8.15	8.15	7.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	8.1	8.1	8.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	7.85	7.85	14.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	7.77	7.77	17.0	1
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	7.72	7.72	19.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	7.7	7.7	20.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	7.17	7.17	67.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	6.92	6.92	120.0	1
Casein kinase 2 CHEMBL3832943	IC50	6.35	6.35	450.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	6.29	6.29	510.0	1
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	5.96	5.96	1100.0	1
HT-22 CHEMBL614316	EC50	4.92	4.92	12000.0	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	=	7.0	nM	8.15	Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli u...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	8.0	nM	8.1	Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli us...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	14.0	nM	7.85	Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli us...	34928152
Dual specificity protein kinase CLK1	IC50	=	17.0	nM	7.77	Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi...	34928152
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 tyrosine-phosphorylation-regulated kinase 1B	IC50	=	20.0	nM	7.7	Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli u...	34928152
Dual specificity protein kinase CLK2	IC50	=	67.0	nM	7.17	Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli usi...	34928152
Glycogen synthase kinase-3	IC50	=	120.0	nM	6.92	Inhibition of porcine brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQpSEDEEE as...	34928152
Casein kinase 2	IC50	=	450.0	nM	6.35	Inhibition of human recombinant CK2 using RRRDDDSDDD peptide as substrate incuba...	34928152
Serine/threonine-protein kinase pim-1	IC50	=	510.0	nM	6.29	Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone...	34928152
Dual specificity protein kinase CLK3	IC50	=	1100.0	nM	5.96	Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli usi...	34928152
HT-22	EC50	=	12000.0	nM	4.92	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	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