Compound Detail
CHEMBL4872222
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NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(Cl)c3)c(Cl)s2)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4872222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKTWBXUBNVQZSI-KYJSFNMBSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
557.5
MW (Da)
3.44
ALogP
9
HBA
3
HBD
144.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SUMO-activating enzyme CHEMBL2095174 | IC50 | 8.44 | 7.0 | 3.6 | 4 |
| NEDD8 activating enzyme CHEMBL3831283 | IC50 | 6.17 | 6.17 | 681.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SUMO-activating enzyme | IC50 | = | 3.6 | nM | 8.44 | Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer... | 33631934 |
| SUMO-activating enzyme | IC50 | = | 108.0 | nM | 6.97 | Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution ... | 33631934 |
| SUMO-activating enzyme | IC50 | = | 184.0 | nM | 6.74 | Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 pr... | 33631934 |
| NEDD8 activating enzyme | IC50 | = | 681.0 | nM | 6.17 | Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentr... | 33631934 |
| SUMO-activating enzyme | IC50 | = | 1400.0 | nM | 5.85 | 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