Compound Detail
CHEMBL4776211
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COC(=O)[C@H]1C[C@]2(C)[C@H](C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@]32C)[C@@H]2CC(C)(C)CC[C@H]21
Basic Information
| ChEMBL ID | CHEMBL4776211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPPXLRMDLNKJKX-IRUZEZBVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
505.7
MW (Da)
6.23
ALogP
5
HBA
0
HBD
84.2
PSA (Ų)
0.39
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear factor erythroid 2-related factor 2 CHEMBL1075094 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 10.0 | nM | 8.0 | Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing ... | 33387904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33387904 | 10.1016/j.ejmech.2020.113103 | Nuclear factor erythroid 2-related factor 2 | 1 |
Data from ChEMBL 36 via Core Engine