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Compound Detail

CHEMBL5175111

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Cc1cc(-c2ccc(/N=N/c3c(N)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)c(C)c2)ccc1/N=N/c1c(N)ccc2cc(S(=O)(=O)O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5175111
Phase Preclinical
Structure Type MOL
InChI Key OFGVQLJUXSRVEG-HVMBLDELSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

760.8
MW (Da)
8.01
ALogP
12
HBA
5
HBD
264.6
PSA (Ų)
0.06
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H28N6O9S3
MW 760.83
Aromatic Rings 6
Heavy Atoms 52
NP-Likeness -0.37

Activity Summary

IC50 16 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 2
CHEMBL2176776
 IC50 5.7 5.7 2000.0 4
Sentrin-specific protease 1
CHEMBL1909484
 IC50 5.68 5.68 2100.0 4
Small ubiquitin-related modifier 1/2
CHEMBL6066558
 IC50 5.68 5.68 2080.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.57 5.57 2700.0 3
Sentrin-specific protease 3
CHEMBL5291568
 IC50 5.57 5.57 2700.0 1
Sentrin-specific protease 2/Small ubiquitin-related modifier 2
CHEMBL6066557
 IC50 5.57 5.57 2700.0 1
Sentrin-specific protease 2/Small ubiquitin-related modifier 1
CHEMBL6066556
 IC50 5.47 5.47 3420.0 1
Sentrin-specific protease 1/Small ubiquitin-related modifier 1
CHEMBL6066555
 IC50 4.58 4.58 26500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 2 IC50 = 2000.0 nM 5.7 Inhibition of His-tagged human SENP2 (364 to 589 residues) expressed in Escheric... 35247754
Sentrin-specific protease 2 IC50 = 2000.0 nM 5.7 Inhibition of SENP2 (unknown origin) 35939992
Sentrin-specific protease 2 IC50 = 2000.0 nM 5.7 Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investi... -
Sentrin-specific protease 2 IC50 = 2000.0 nM 5.7 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 1 IC50 = 2100.0 nM 5.68 Inhibition of His-tagged human SENP1 (419 to 644 residues) expressed in Escheric... 35247754
Sentrin-specific protease 1 IC50 = 2100.0 nM 5.68 Inhibition of SENP1 (unknown origin) 35939992
Sentrin-specific protease 1 IC50 = 2100.0 nM 5.68 Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investi... -
Small ubiquitin-related modifier 1/2 IC50 = 2080.0 nM 5.68 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 1 IC50 = 2100.0 nM 5.68 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 7 IC50 = 2700.0 nM 5.57 Inhibition of His-tagged human SENP7 expressed in Escherichia coli (DE3) using Y... 35247754
Sentrin-specific protease 3 IC50 = 2700.0 nM 5.57 Inhibition of SENP3 (unknown origin) 35939992
Sentrin-specific protease 7 IC50 = 2700.0 nM 5.57 Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investi... -
Sentrin-specific protease 2/Small ubiquitin-related modifier 2 IC50 = 2700.0 nM 5.57 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 7 IC50 = 2700.0 nM 5.57 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 2/Small ubiquitin-related modifier 1 IC50 = 3420.0 nM 5.47 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 1/Small ubiquitin-related modifier 1 IC50 = 26500.0 nM 4.58 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -

Literature References

PubMed DOI Target Context # Activities
35247754 10.1016/j.ejmech.2022.114227 Sentrin-specific protease 1 1
35247754 10.1016/j.ejmech.2022.114227 Sentrin-specific protease 2 1
35247754 10.1016/j.ejmech.2022.114227 Sentrin-specific protease 7 1
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