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Compound Detail

CHEMBL565795

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O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1CCS(=O)(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL565795
Phase Preclinical
Structure Type MOL
InChI Key UEMVHDDFBLKUGI-XYGWBWBKSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

612.1
MW (Da)
5.86
ALogP
8
HBA
1
HBD
101.7
PSA (Ų)
0.14
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 C28H22ClN3O5S3
MW 612.15
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.78

Activity Summary

IC50 9 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 7.75 7.75 18.0 2
2-desacetyl-2-hydroxyethyl bacteriochlorophyllide A dehydrogenase
CHEMBL1293288
 IC50 6.34 6.34 460.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 6.34 6.34 460.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 6.34 6.34 460.0 1
Dual specificity protein phosphatase 1
CHEMBL6026
 IC50 6.34 6.34 460.0 1
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 6.21 6.21 620.0 2
M-phase inducer phosphatase 1
CHEMBL3775
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein phosphatase 3 IC50 = 18.0 nM 7.75 Inhibition of recombinant vaccina H1-related phosphatase 19888758
Dual specificity protein phosphatase 3 IC50 = 18.0 nM 7.75 PUBCHEM_BIOASSAY: SAR Fluorescence Assay for VHR1 Inhibitors using DiFMUP. (Clas... -
Dual specificity protein phosphatase 1 IC50 = 460.0 nM 6.34 Inhibition of recombinant MKP1 19888758
Receptor-type tyrosine-protein phosphatase C IC50 = 460.0 nM 6.34 Inhibition of recombinant CD45 19888758
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 460.0 nM 6.34 Inhibition of recombinant PTP1B 19888758
2-desacetyl-2-hydroxyethyl bacteriochlorophyllide A dehydrogenase IC50 = 460.0 nM 6.34 PUBCHEM_BIOASSAY: SAR Fluorescence MKP-1 Assay for Selectivity Study of VHR1 Inh... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 620.0 nM 6.21 Inhibition of recombinant HePTP 19888758
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 620.0 nM 6.21 PUBCHEM_BIOASSAY: SAR Fluorescence HePTP Assay for Selectivity Study of VHR1 Inh... -
M-phase inducer phosphatase 1 IC50 = 2400.0 nM 5.62 Inhibition of recombinant Cdc25a 19888758

Literature References

PubMed DOI Target Context # Activities
19888758 10.1021/jm901016k HeLa 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
19888758 10.1021/jm901016k Dual specificity protein phosphatase 3 1
19888758 10.1021/jm901016k Dual specificity protein phosphatase 1 1
19888758 10.1021/jm901016k Receptor-type tyrosine-protein phosphatase C 1
19888758 10.1021/jm901016k Tyrosine-protein phosphatase non-receptor type 1 1
19888758 10.1021/jm901016k Tyrosine-protein phosphatase non-receptor type 7 1
19888758 10.1021/jm901016k M-phase inducer phosphatase 1 1
19888758 10.1021/jm901016k Ca-Ski 1
19888758 10.1021/jm901016k NON-PROTEIN TARGET 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine