Compound Detail
CHEMBL4514025
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NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(C(F)(F)F)c3)c3ccccc23)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4514025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKRPPCXDNMNUFZ-AVSDHJAHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
605.6
MW (Da)
2.47
ALogP
10
HBA
4
HBD
169.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NEDD8 activating enzyme CHEMBL3831283 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| SUMO-activating enzyme CHEMBL2095174 | IC50 | 5.5 | 5.5 | 3180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NEDD8 activating enzyme | IC50 | = | 12.0 | nM | 7.92 | Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 ... | - |
| SUMO-activating enzyme | IC50 | = | 3180.0 | nM | 5.5 | Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 meas... | - |
Data from ChEMBL 36 via Core Engine