Compound Detail
CHEMBL4849766
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NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4ccc(Cl)cc43)c(Cl)s2)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4849766 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWXCEFOGNFTPSF-XDFPRPEVSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
599.5
MW (Da)
3.51
ALogP
10
HBA
3
HBD
153.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SUMO-activating enzyme CHEMBL2095174 | IC50 | 9.0 | 8.2375 | 1.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 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 | = | 8.0 | nM | 8.1 | Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution ... | 33631934 |
| SUMO-activating enzyme | IC50 | = | 10.0 | nM | 8.0 | Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 pr... | 33631934 |
| SUMO-activating enzyme | IC50 | = | 14.0 | nM | 7.85 | 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 | 4 |
| 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