Compound Detail
CHEMBL4849931
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NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4849931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGIKMOLYLSSZIM-VXXKDZQQSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
-0.31
ALogP
11
HBA
4
HBD
182.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SUMO-activating enzyme CHEMBL2095174 | IC50 | 7.57 | 6.695 | 27.0 | 2 |
| NEDD8 activating enzyme CHEMBL3831283 | IC50 | 6.13 | 6.13 | 748.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SUMO-activating enzyme | IC50 | = | 27.0 | nM | 7.57 | Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer... | 33631934 |
| NEDD8 activating enzyme | IC50 | = | 748.0 | nM | 6.13 | Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentr... | 33631934 |
| SUMO-activating enzyme | IC50 | = | 1530.0 | nM | 5.82 | Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution ... | 33631934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33631934 | 10.1021/acs.jmedchem.0c01491 | SUMO-activating enzyme | 2 |
| 33631934 | 10.1021/acs.jmedchem.0c01491 | Unchecked | 1 |
| 33631934 | 10.1021/acs.jmedchem.0c01491 | NEDD8 activating enzyme | 1 |
Data from ChEMBL 36 via Core Engine