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Compound Detail

CHEMBL4860263

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NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)c3)cs2)C[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4860263
Phase Preclinical
Structure Type MOL
InChI Key PLMYHNPIXAICML-MIYFUGHMSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

539.0
MW (Da)
2.28
ALogP
10
HBA
4
HBD
164.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23ClN4O6S2
MW 539.04
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.55

Activity Summary

IC50 9 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUMO-activating enzyme
CHEMBL2095174
 IC50 9.7 7.35 0.2 7
NEDD8 activating enzyme
CHEMBL3831283
 IC50 6.94 6.805 114.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUMO-activating enzyme IC50 = 0.2 nM 9.7 Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer... 33631934
SUMO-activating enzyme IC50 = 1.0 nM 9.0 Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer... 33631934
SUMO-activating enzyme IC50 = 43.0 nM 7.37 Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 pr... 33631934
SUMO-activating enzyme IC50 = 55.0 nM 7.26 Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution ... 33631934
NEDD8 activating enzyme IC50 = 114.0 nM 6.94 Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentr... 33631934
NEDD8 activating enzyme IC50 = 216.0 nM 6.67 Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentr... 33631934
SUMO-activating enzyme IC50 = 660.0 nM 6.18 Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution ... 33631934
SUMO-activating enzyme IC50 = 955.0 nM 6.02 Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 pr... 33631934
SUMO-activating enzyme IC50 = 1210.0 nM 5.92 Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 pr... 33631934

Literature References

PubMed DOI Target Context # Activities
33631934 10.1021/acs.jmedchem.0c01491 SUMO-activating enzyme 8
33631934 10.1021/acs.jmedchem.0c01491 Unchecked 2
33631934 10.1021/acs.jmedchem.0c01491 NEDD8 activating enzyme 2

Data from ChEMBL 36 via Core Engine