Compound Detail
CHEMBL4878832
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CC(O)(c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c1)c1cccc(Br)n1
Basic Information
| ChEMBL ID | CHEMBL4878832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZYVMHSGDZFGFW-CQCPRZHPSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
614.5
MW (Da)
0.92
ALogP
12
HBA
5
HBD
197.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SUMO-activating enzyme CHEMBL2095174 | IC50 | 10.0 | 7.5925 | 0.1 | 4 |
| NEDD8 activating enzyme CHEMBL3831283 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.21 | 6.21 | 616.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SUMO-activating enzyme | IC50 | = | 0.1 | nM | 10.0 | Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer... | 33631934 |
| NEDD8 activating enzyme | IC50 | = | 31.0 | nM | 7.51 | Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentr... | 33631934 |
| SUMO-activating enzyme | IC50 | = | 47.0 | nM | 7.33 | Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution ... | 33631934 |
| SUMO-activating enzyme | IC50 | = | 251.0 | nM | 6.6 | Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 pr... | 33631934 |
| SUMO-activating enzyme | IC50 | = | 361.0 | nM | 6.44 | Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 pr... | 33631934 |
| Unchecked | IC50 | = | 616.0 | nM | 6.21 | Inhibition of recombinant UAE (unknown origin) in presence of ATP at Km concentr... | 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