Compound Detail

CHEMBL5187202

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O=C1NC(N2CCN(c3ccc(F)cc3)CC2)=N/C1=C\c1ccc2c(c1)OCCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5187202
Phase	Preclinical
Structure Type	MOL
InChI Key	HLOKDFAILZNLKF-AQTBWJFISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.4

MW (Da)

2.25

ALogP

HBA

HBD

66.4

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 5.68

EC50 1 meas. best 4.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	5.68	5.68	2100.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	5.68	5.68	2100.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.66	5.66	2200.0	1
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	5.64	5.64	2300.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	5.51	5.51	3100.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	5.09	5.09	8200.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	5.03	5.03	9300.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	5.0	5.0	10000.0	1
HT-22 CHEMBL614316	EC50	4.85	4.85	14000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	IC50	=	2100.0	nM	5.68	Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	2100.0	nM	5.68	Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli us...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	2200.0	nM	5.66	Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli us...	34928152
Dual specificity protein kinase CLK4	IC50	=	2300.0	nM	5.64	Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli usi...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	3100.0	nM	5.51	Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli u...	34928152
Glycogen synthase kinase-3	IC50	=	8200.0	nM	5.09	Inhibition of porcine brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQpSEDEEE as...	34928152
Serine/threonine-protein kinase pim-1	IC50	=	9300.0	nM	5.03	Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone...	34928152
Dual specificity protein kinase CLK2	IC50	=	10000.0	nM	5.0	Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli usi...	34928152
HT-22	EC50	=	14000.0	nM	4.85	Neuroprotective activity against glutamate-induced cell death in mouse HT-22 cel...	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	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