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Compound Detail

CHEMBL565810

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O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1CCS(=O)(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL565810
Phase Preclinical
Structure Type MOL
InChI Key BKKZXYQHBNATKO-UQQQWYQISA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

577.7
MW (Da)
5.21
ALogP
8
HBA
1
HBD
101.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H23N3O5S3
MW 577.71
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.65

Activity Summary

IC50 9 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 7.11 7.11 78.0 2
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 6.21 6.21 610.0 1
2-desacetyl-2-hydroxyethyl bacteriochlorophyllide A dehydrogenase
CHEMBL1293288
 IC50 6.11 6.11 780.0 1
Dual specificity protein phosphatase 1
CHEMBL6026
 IC50 6.11 6.11 780.0 1
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.82 5.82 1500.0 2
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.75 5.75 1800.0 1
M-phase inducer phosphatase 1
CHEMBL3775
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein phosphatase 3 IC50 = 78.0 nM 7.11 Inhibition of recombinant vaccina H1-related phosphatase 19888758
Dual specificity protein phosphatase 3 IC50 = 78.0 nM 7.11 PUBCHEM_BIOASSAY: SAR Fluorescence Assay for VHR1 Inhibitors using DiFMUP. (Clas... -
Receptor-type tyrosine-protein phosphatase C IC50 = 610.0 nM 6.21 Inhibition of recombinant CD45 19888758
Dual specificity protein phosphatase 1 IC50 = 780.0 nM 6.11 Inhibition of recombinant MKP1 19888758
2-desacetyl-2-hydroxyethyl bacteriochlorophyllide A dehydrogenase IC50 = 780.0 nM 6.11 PUBCHEM_BIOASSAY: SAR Fluorescence MKP-1 Assay for Selectivity Study of VHR1 Inh... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 1500.0 nM 5.82 Inhibition of recombinant HePTP 19888758
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 1500.0 nM 5.82 PUBCHEM_BIOASSAY: SAR Fluorescence HePTP Assay for Selectivity Study of VHR1 Inh... -
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 1800.0 nM 5.75 Inhibition of recombinant PTP1B 19888758
M-phase inducer phosphatase 1 IC50 = 3400.0 nM 5.47 Inhibition of recombinant Cdc25a 19888758

Literature References

PubMed DOI Target Context # Activities
19888758 10.1021/jm901016k HeLa 2
19888758 10.1021/jm901016k Dual specificity protein phosphatase 3 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 Tyrosine-protein phosphatase non-receptor type 1 1
19888758 10.1021/jm901016k M-phase inducer phosphatase 1 1
19888758 10.1021/jm901016k Ca-Ski 1

Data from ChEMBL 36 via Core Engine