Compound Detail

CHEMBL584481

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O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL584481
Phase	Preclinical
Structure Type	MOL
InChI Key	YSZRDGCESQUOBE-XYGWBWBKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

595.7

MW (Da)

5.35

ALogP

HBA

HBD

101.7

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 7.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	7.13	7.13	74.0	3
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	6.38	6.38	420.0	1
Receptor-type tyrosine-protein phosphatase C CHEMBL3243	IC50	6.3	6.3	500.0	1
2-desacetyl-2-hydroxyethyl bacteriochlorophyllide A dehydrogenase CHEMBL1293288	IC50	6.28	6.28	520.0	1
Dual specificity protein phosphatase 1 CHEMBL6026	IC50	6.28	6.28	520.0	1
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	6.06	6.06	870.0	2
M-phase inducer phosphatase 1 CHEMBL3775	IC50	5.55	5.55	2800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein phosphatase 3	IC50	=	74.0	nM	7.13	Inhibition of recombinant vaccina H1-related phosphatase	19888758
Dual specificity protein phosphatase 3	IC50	=	74.0	nM	7.13	PUBCHEM_BIOASSAY: SAR Fluorescence Assay for VHR1 Inhibitors using DiFMUP. (Clas...	-
Dual specificity protein phosphatase 3	IC50	=	74.0	nM	7.13	Inhibition of VHR	21420867
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	420.0	nM	6.38	Inhibition of recombinant PTP1B	19888758
Receptor-type tyrosine-protein phosphatase C	IC50	=	500.0	nM	6.3	Inhibition of recombinant CD45	19888758
Dual specificity protein phosphatase 1	IC50	=	520.0	nM	6.28	Inhibition of recombinant MKP1	19888758
2-desacetyl-2-hydroxyethyl bacteriochlorophyllide A dehydrogenase	IC50	=	520.0	nM	6.28	PUBCHEM_BIOASSAY: SAR Fluorescence MKP-1 Assay for Selectivity Study of VHR1 Inh...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	870.0	nM	6.06	Inhibition of recombinant HePTP	19888758
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	870.0	nM	6.06	PUBCHEM_BIOASSAY: SAR Fluorescence HePTP Assay for Selectivity Study of VHR1 Inh...	-
M-phase inducer phosphatase 1	IC50	=	2800.0	nM	5.55	Inhibition of recombinant Cdc25a	19888758

PubMed	DOI	Target Context	# Activities
19888758	10.1021/jm901016k	HeLa	3
19888758	10.1021/jm901016k	Ca-Ski	2
19888758	10.1021/jm901016k	Dual specificity protein phosphatase 3	1
19888758	10.1021/jm901016k	Tyrosine-protein phosphatase non-receptor type 1	1
19888758	10.1021/jm901016k	Receptor-type tyrosine-protein phosphatase C	1
19888758	10.1021/jm901016k	Dual specificity protein phosphatase 1	1
19888758	10.1021/jm901016k	Tyrosine-protein phosphatase non-receptor type 7	1
19888758	10.1021/jm901016k	M-phase inducer phosphatase 1	1
21420867	10.1016/j.bmc.2011.02.047	HeLa	1
21420867	10.1016/j.bmc.2011.02.047	Ca-Ski	1
21420867	10.1016/j.bmc.2011.02.047	Dual specificity protein phosphatase 3	1

Data from ChEMBL 36 via Core Engine