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Compound Detail

CHEMBL5290662

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Cc1ccccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5290662
Phase Preclinical
Structure Type MOL
InChI Key PIWJSAOBFMHEAW-FMQUCBEESA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
4.39
ALogP
5
HBA
2
HBD
105.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3O3S
MW 341.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.42

Activity Summary

IC50 12 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 2/Small ubiquitin-related modifier 1
CHEMBL6066556
 IC50 5.44 5.44 3620.0 1
Sentrin-specific protease 2
CHEMBL2176776
 IC50 5.43 5.43 3700.0 3
Sentrin-specific protease 1
CHEMBL1909484
 IC50 5.41 5.41 3900.0 3
Small ubiquitin-related modifier 1/2
CHEMBL6066558
 IC50 5.37 5.37 4320.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.33 5.33 4700.0 2
Sentrin-specific protease 3
CHEMBL5291568
 IC50 5.33 5.33 4700.0 1
Sentrin-specific protease 2/Small ubiquitin-related modifier 2
CHEMBL6066557
 IC50 4.97 4.97 10700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 2/Small ubiquitin-related modifier 1 IC50 = 3620.0 nM 5.44 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 2 IC50 = 3700.0 nM 5.43 Inhibition of SENP2 (unknown origin) 35939992
Sentrin-specific protease 2 IC50 = 3700.0 nM 5.43 Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investi... -
Sentrin-specific protease 2 IC50 = 3700.0 nM 5.43 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 1 IC50 = 3900.0 nM 5.41 Inhibition of SENP1 (unknown origin) 35939992
Sentrin-specific protease 1 IC50 = 3900.0 nM 5.41 Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investi... -
Sentrin-specific protease 1 IC50 = 3900.0 nM 5.41 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Small ubiquitin-related modifier 1/2 IC50 = 4320.0 nM 5.37 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 3 IC50 = 4700.0 nM 5.33 Inhibition of SENP3 (unknown origin) 35939992
Sentrin-specific protease 7 IC50 = 4700.0 nM 5.33 Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investi... -
Sentrin-specific protease 7 IC50 = 4700.0 nM 5.33 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 2/Small ubiquitin-related modifier 2 IC50 = 10700.0 nM 4.97 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -

Literature References

PubMed DOI Target Context # Activities
35939992 10.1016/j.ejmech.2022.114650 Sentrin-specific protease 1 1
35939992 10.1016/j.ejmech.2022.114650 Sentrin-specific protease 2 1
35939992 10.1016/j.ejmech.2022.114650 Sentrin-specific protease 3 1

Data from ChEMBL 36 via Core Engine