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Compound Detail

CHEMBL5278967

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Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccccc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5278967
Phase Preclinical
Structure Type MOL
InChI Key BEOHKTZPLVXCFG-NKPXSSHVSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

678.8
MW (Da)
8.65
ALogP
10
HBA
4
HBD
210.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H26N6O6S2
MW 678.75
Aromatic Rings 6
Heavy Atoms 48
NP-Likeness -0.27

Activity Summary

IC50 12 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.34 5.34 4600.0 2
Sentrin-specific protease 3
CHEMBL5291568
 IC50 5.34 5.34 4600.0 1
Sentrin-specific protease 2/Small ubiquitin-related modifier 2
CHEMBL6066557
 IC50 5.34 5.34 4600.0 1
Small ubiquitin-related modifier 1/2
CHEMBL6066558
 IC50 5.12 5.12 7500.0 1
Sentrin-specific protease 2
CHEMBL2176776
 IC50 5.07 5.07 8500.0 3
Sentrin-specific protease 1
CHEMBL1909484
 IC50 4.88 4.88 13300.0 3
Sentrin-specific protease 2/Small ubiquitin-related modifier 1
CHEMBL6066556
 IC50 4.71 4.71 19700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 3 IC50 = 4600.0 nM 5.34 Inhibition of SENP3 (unknown origin) 35939992
Sentrin-specific protease 7 IC50 = 4600.0 nM 5.34 Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investi... -
Sentrin-specific protease 2/Small ubiquitin-related modifier 2 IC50 = 4600.0 nM 5.34 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 7 IC50 = 4600.0 nM 5.34 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Small ubiquitin-related modifier 1/2 IC50 = 7500.0 nM 5.12 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 2 IC50 = 8500.0 nM 5.07 Inhibition of SENP2 (unknown origin) 35939992
Sentrin-specific protease 2 IC50 = 8500.0 nM 5.07 Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investi... -
Sentrin-specific protease 2 IC50 = 8500.0 nM 5.07 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 1 IC50 = 13300.0 nM 4.88 Inhibition of SENP1 (unknown origin) 35939992
Sentrin-specific protease 1 IC50 = 13300.0 nM 4.88 Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investi... -
Sentrin-specific protease 1 IC50 = 13300.0 nM 4.88 Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mecha... -
Sentrin-specific protease 2/Small ubiquitin-related modifier 1 IC50 = 19700.0 nM 4.71 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