Compound Detail

CHEMBL5172199

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O=C1NC(N2CCC(N3CCCCC3)CC2)=N/C1=C\c1ccc2c(c1)OCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5172199
Phase	Preclinical
Structure Type	MOL
InChI Key	ZVYDNJFYIGFQFE-ATVHPVEESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.5

MW (Da)

2.19

ALogP

HBA

HBD

66.4

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 9 meas. best 6.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	6.04	6.04	920.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	5.96	5.96	1100.0	1
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	5.85	5.85	1400.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.85	5.85	1400.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	5.5	5.5	3200.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	5.36	5.36	4400.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	5.28	5.28	5200.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	5.21	5.21	6200.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	5.12	5.12	7600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	IC50	=	920.0	nM	6.04	Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	1100.0	nM	5.96	Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli u...	34928152
Dual specificity protein kinase CLK4	IC50	=	1400.0	nM	5.85	Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli usi...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	1400.0	nM	5.85	Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli us...	34928152
Dual specificity protein kinase CLK2	IC50	=	3200.0	nM	5.5	Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli usi...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	4400.0	nM	5.36	Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli u...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	5200.0	nM	5.28	Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli us...	34928152
Glycogen synthase kinase-3	IC50	=	6200.0	nM	5.21	Inhibition of porcine brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQpSEDEEE as...	34928152
Serine/threonine-protein kinase pim-1	IC50	=	7600.0	nM	5.12	Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone...	34928152

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	Cannabinoid receptor 1	1
34928152	10.1021/acs.jmedchem.1c01141	ADMET	1
34928152	10.1021/acs.jmedchem.1c01141	HT-22	1

Data from ChEMBL 36 via Core Engine