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Compound Detail

CHEMBL5315304

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Nc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5315304
Phase Preclinical
Structure Type MOL
InChI Key COAVSGQDMBDKLG-VHEBQXMUSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
4.08
ALogP
5
HBA
2
HBD
105.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13N3O3S
MW 327.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.85

Activity Summary

IC50 9 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.7 5.7 2000.0 2
Sentrin-specific protease 1
CHEMBL1909484
 IC50 5.62 5.62 2400.0 2
Sentrin-specific protease 2
CHEMBL2176776
 IC50 5.6 5.6 2500.0 2
Small ubiquitin-related modifier 1/2
CHEMBL6066558
 IC50 4.96 4.96 11100.0 1
Sentrin-specific protease 2/Small ubiquitin-related modifier 1
CHEMBL6066556
 IC50 4.47 4.47 34210.0 1
Sentrin-specific protease 2/Small ubiquitin-related modifier 2
CHEMBL6066557
 IC50 4.44 4.44 36440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 7 IC50 = 2000.0 nM 5.7 Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investi... -
Sentrin-specific protease 7 IC50 = 2000.0 nM 5.7 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 1 IC50 = 2400.0 nM 5.62 Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investi... -
Sentrin-specific protease 1 IC50 = 2400.0 nM 5.62 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 2 IC50 = 2500.0 nM 5.6 Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investi... -
Sentrin-specific protease 2 IC50 = 2500.0 nM 5.6 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Small ubiquitin-related modifier 1/2 IC50 = 11100.0 nM 4.96 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 2/Small ubiquitin-related modifier 1 IC50 = 34210.0 nM 4.47 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 2/Small ubiquitin-related modifier 2 IC50 = 36440.0 nM 4.44 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -

Data from ChEMBL 36 via Core Engine