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Compound Detail

CHEMBL4865086

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NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)C[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4865086
Phase Preclinical
Structure Type MOL
InChI Key KIDRXSDFGBELIZ-MDZRGWNJSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

472.5
MW (Da)
0.72
ALogP
10
HBA
3
HBD
162.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N6O5S
MW 472.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.83

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUMO-activating enzyme
CHEMBL2095174
 IC50 8.7 7.772 2.0 5
NEDD8 activating enzyme
CHEMBL3831283
 IC50 6.72 6.15 190.0 2
Unchecked
CHEMBL612545
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUMO-activating enzyme IC50 = 2.0 nM 8.7 Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer... 33631934
SUMO-activating enzyme IC50 = 11.0 nM 7.96 Inhibition of SAE (unknown origin) using SUMO1 as substrate incubated for 60 min... 33631934
SUMO-activating enzyme IC50 = 13.0 nM 7.89 Inhibition of SAE in human HCT116 cells assessed as reduction in conjugation of ... 33631934
SUMO-activating enzyme IC50 = 69.0 nM 7.16 Inhibition of SAE (unknown origin) using SUMO2 as substrate incubated for 60 min... 33631934
SUMO-activating enzyme IC50 = 71.0 nM 7.15 Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution ... 33631934
NEDD8 activating enzyme IC50 = 190.0 nM 6.72 Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentr... 33631934
NEDD8 activating enzyme IC50 = 2600.0 nM 5.58 Inhibition of NAE (unknown origin) using Nedd-8 as substrate incubated for 60 mi... 33631934
Unchecked IC50 = 2600.0 nM 5.58 Inhibition of UAE in human HCT116 cells assessed as reduction in conjugation of ... 33631934

Literature References

PubMed DOI Target Context # Activities
33631934 10.1021/acs.jmedchem.0c01491 SUMO-activating enzyme 5
33631934 10.1021/acs.jmedchem.0c01491 Unchecked 3
33631934 10.1021/acs.jmedchem.0c01491 NEDD8 activating enzyme 3

Data from ChEMBL 36 via Core Engine