Compound Detail
CHEMBL4521457
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COc1cccc(Cn2cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ccccc32)c1
Basic Information
| ChEMBL ID | CHEMBL4521457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWTVTBUAJYQNJJ-DPJTZOKTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
567.6
MW (Da)
1.46
ALogP
11
HBA
4
HBD
178.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NEDD8 activating enzyme CHEMBL3831283 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| SUMO-activating enzyme CHEMBL2095174 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NEDD8 activating enzyme | IC50 | = | 22.0 | nM | 7.66 | Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 ... | - |
| SUMO-activating enzyme | IC50 | = | 40.0 | nM | 7.4 | Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 meas... | - |
Data from ChEMBL 36 via Core Engine