Compound Detail
CHEMBL5181979
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CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
Basic Information
| ChEMBL ID | CHEMBL5181979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNWJTKORFPPIAM-QTQZEZTPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
507.5
MW (Da)
-0.21
ALogP
11
HBA
4
HBD
185.0
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NEDD8 activating enzyme CHEMBL3831283 | IC50 | 9.0 | 8.55 | 1.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NEDD8 activating enzyme | IC50 | = | 1.0 | nM | 9.0 | Inhibition of NAE (unknown origin) | 33857374 |
| NEDD8 activating enzyme | IC50 | = | 8.0 | nM | 8.1 | Inhibition of NAE in human HCT-116 cells incubated for 1 hr by Western blot anal... | 33857374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33857374 | 10.1021/acs.jmedchem.1c00242 | NEDD8 activating enzyme | 2 |
Data from ChEMBL 36 via Core Engine