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Compound Detail

CHEMBL565371

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O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)SC(=S)N1CCS(=O)(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL565371
Phase Preclinical
Structure Type MOL
InChI Key CULPOYNTOOOYIX-QJOMJCCJSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

618.8
MW (Da)
3.80
ALogP
9
HBA
1
HBD
129.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N4O6S4
MW 618.78
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -2.05

Activity Summary

IC50 8 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 6.57 6.57 270.0 2
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 5.75 5.75 1800.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.66 5.66 2200.0 1
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.62 5.62 2400.0 2
2-desacetyl-2-hydroxyethyl bacteriochlorophyllide A dehydrogenase
CHEMBL1293288
 IC50 5.55 5.55 2800.0 1
Dual specificity protein phosphatase 1
CHEMBL6026
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein phosphatase 3 IC50 = 270.0 nM 6.57 Inhibition of recombinant vaccina H1-related phosphatase 19888758
Dual specificity protein phosphatase 3 IC50 = 270.0 nM 6.57 PUBCHEM_BIOASSAY: SAR Fluorescence Assay for VHR1 Inhibitors using DiFMUP. (Clas... -
Receptor-type tyrosine-protein phosphatase C IC50 = 1800.0 nM 5.75 Inhibition of recombinant CD45 19888758
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 2200.0 nM 5.66 Inhibition of recombinant PTP1B 19888758
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 2400.0 nM 5.62 Inhibition of recombinant HePTP 19888758
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 2400.0 nM 5.62 PUBCHEM_BIOASSAY: SAR Fluorescence HePTP Assay for Selectivity Study of VHR1 Inh... -
Dual specificity protein phosphatase 1 IC50 = 2800.0 nM 5.55 Inhibition of recombinant MKP1 19888758
2-desacetyl-2-hydroxyethyl bacteriochlorophyllide A dehydrogenase IC50 = 2800.0 nM 5.55 PUBCHEM_BIOASSAY: SAR Fluorescence MKP-1 Assay for Selectivity Study of VHR1 Inh... -

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 Tyrosine-protein phosphatase non-receptor type 1 1
19888758 10.1021/jm901016k Tyrosine-protein phosphatase non-receptor type 7 1
19888758 10.1021/jm901016k Dual specificity protein phosphatase 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