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Compound Detail

CHEMBL2009952

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Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccc(S(=O)(=O)O)cc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2cc(S(=O)(=O)O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2009952
Phase Preclinical
Structure Type MOL
InChI Key SNXAXOIRGVVISE-FDEKBVFPSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

838.9
MW (Da)
7.15
ALogP
14
HBA
6
HBD
319.0
PSA (Ų)
0.03
QED
4
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H26N6O12S4
MW 838.88
Aromatic Rings 6
Heavy Atoms 56
NP-Likeness -0.32

Activity Summary

IC50 10 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 2/Small ubiquitin-related modifier 1
CHEMBL6066556
 IC50 5.8 5.8 1600.0 1
Sentrin-specific protease 2/Small ubiquitin-related modifier 2
CHEMBL6066557
 IC50 5.67 5.67 2150.0 1
Sentrin-specific protease 2
CHEMBL2176776
 IC50 5.64 5.64 2300.0 2
Small ubiquitin-related modifier 1/2
CHEMBL6066558
 IC50 5.63 5.63 2320.0 1
Sentrin-specific protease 1
CHEMBL1909484
 IC50 5.62 5.62 2400.0 2
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.47 5.47 3400.0 2
Sentrin-specific protease 1/Small ubiquitin-related modifier 1
CHEMBL6066555
 IC50 4.95 4.95 11200.0 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 = 1600.0 nM 5.8 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 2/Small ubiquitin-related modifier 2 IC50 = 2150.0 nM 5.67 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 2 IC50 = 2300.0 nM 5.64 Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investi... -
Sentrin-specific protease 2 IC50 = 2300.0 nM 5.64 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Small ubiquitin-related modifier 1/2 IC50 = 2320.0 nM 5.63 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 7 IC50 = 3400.0 nM 5.47 Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investi... -
Sentrin-specific protease 7 IC50 = 3400.0 nM 5.47 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 1/Small ubiquitin-related modifier 1 IC50 = 11200.0 nM 4.95 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -

Data from ChEMBL 36 via Core Engine