Compound Detail

CHEMBL5280761

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O=C1Nc2cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc2S/C1=C\c1ccc(O)c([N+](=O)[O-])c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5280761
Phase	Preclinical
Structure Type	MOL
InChI Key	DOMBZVXKSRQDOJ-NKVSQWTQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

537.4

MW (Da)

5.67

ALogP

HBA

HBD

126.6

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-22 CHEMBL614316	IC50	6.0	6.0	1000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.76	5.76	1752.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	5.65	5.65	2239.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	5.51	5.51	3092.0	1
Casein kinase I isoform epsilon CHEMBL4937	IC50	5.36	5.36	4381.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	5.22	5.22	6070.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-22	IC50	=	1000.0	nM	6.0	Cytotoxicity against mouse HT-22 cells assessed as reduction in cell viability i...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	1752.0	nM	5.76	Inhibition of recombinant human DYRK2 expressed in Sf9 insect cells incubated fo...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	2239.0	nM	5.65	Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated f...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	3092.0	nM	5.51	Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated f...	36876904
Casein kinase I isoform epsilon	IC50	=	4381.0	nM	5.36	Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubat...	36876904
Dual specificity protein kinase CLK1	IC50	=	6070.0	nM	5.22	Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for...	36876904

PubMed	DOI	Target Context	# Activities
36876904	10.1021/acs.jmedchem.2c02068	Unchecked	3
36876904	10.1021/acs.jmedchem.2c02068	Cyclin-dependent kinase 5/CDK5 activator 1	1
36876904	10.1021/acs.jmedchem.2c02068	Casein kinase I isoform epsilon	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK1	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK2	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK3	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK4	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 3	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 4	1
36876904	10.1021/acs.jmedchem.2c02068	Glycogen synthase kinase-3 beta	1
36876904	10.1021/acs.jmedchem.2c02068	HT-22	1

Data from ChEMBL 36 via Core Engine