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Compound Detail

CHEMBL2110734

SEPANTRONIUM
🧪 Phase II
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🧪 Phase II
COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2110734
Name SEPANTRONIUM
Phase Phase II
Structure Type MOL
InChI Key OTSOOHRUMBRSHZ-UHFFFAOYSA-N

Known Names

Sepantronium cation Sepantronium ion
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
2
Known Names

Molecular Properties

363.4
MW (Da)
1.34
ALogP
6
HBA
0
HBD
78.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -ium; -onium
USAN Year 2011

Extended Properties

Molecular Formula C20H19N4O3+
MW 363.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.55

Activity Summary

EC50 2 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pup--protein ligase
CHEMBL5169238
 EC50 5.77 5.735 1700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pup--protein ligase EC50 = 1700.0 nM 5.77 Activation of Corynebacterium glutamicum PafA expressed in Escherichia coli BL-2... 35926511
Pup--protein ligase EC50 = 2000.0 nM 5.7 Activation of Corynebacterium glutamicum PafA expressed in Escherichia coli BL-2... 35926511

Literature References

PubMed DOI Target Context # Activities
35926511 10.1021/acs.jmedchem.2c00289 Pup--protein ligase 12
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2

Data from ChEMBL 36 via Core Engine