Compound Detail
CHEMBL5209054
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CC(C)OC(=O)N1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc12
Basic Information
| ChEMBL ID | CHEMBL5209054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRKVZTSURRTYAS-UDKICSLYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
600.7
MW (Da)
2.19
ALogP
12
HBA
3
HBD
187.7
PSA (Ų)
0.36
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NEDD8 activating enzyme CHEMBL3831283 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.92 | 6.92 | 121.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NEDD8 activating enzyme | IC50 | = | 4.2 | nM | 8.38 | Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in ... | 33857374 |
| HCT-116 | IC50 | = | 121.0 | nM | 6.92 | Antiproliferative activity against human HCT-116 cells assessed as cell growth i... | 33857374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33857374 | 10.1021/acs.jmedchem.1c00242 | NEDD8 activating enzyme | 1 |
| 33857374 | 10.1021/acs.jmedchem.1c00242 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine