Compound Detail
CHEMBL487194
AILANTHINONE Enter ChEMBL ID:
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CCC(C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O
Basic Information
| ChEMBL ID | CHEMBL487194 |
| Name | AILANTHINONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCIFFNDSOLTCAI-ZTCIHUKBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
0.73
ALogP
9
HBA
3
HBD
139.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Transcription factor Jun CHEMBL4977 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 3.4 | nM | 8.47 | Inhibition of protein synthesis in human HeLa cells assessed as [35S]methionine ... | 19199792 |
| Transcription factor Jun | IC50 | = | 32.0 | nM | 7.5 | Inhibition of TPA-induced AP1 transfected in HEK293 cells assessed as inhibition... | 19199792 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19199792 | 10.1021/np800732n | Signal transducer and activator of transcription 3 | 6 |
| 19199792 | 10.1021/np800732n | NON-PROTEIN TARGET | 3 |
| 19199792 | 10.1021/np800732n | Unchecked | 2 |
| 19199792 | 10.1021/np800732n | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 2 |
| 7264678 | 10.1021/np50015a007 | P388 | 1 |
| 19199792 | 10.1021/np800732n | HeLa | 1 |
| 19199792 | 10.1021/np800732n | Nucleic Acid | 1 |
| 19199792 | 10.1021/np800732n | Transcription factor Jun | 1 |
| 20738103 | 10.1021/np100406d | DU-145 | 1 |
| 20738103 | 10.1021/np100406d | A549 | 1 |
| 20738103 | 10.1021/np100406d | KB | 1 |
| 20738103 | 10.1021/np100406d | NON-PROTEIN TARGET | 1 |
| - | 10.1007/s00044-011-9767-1 | Entamoeba histolytica | 1 |
Data from ChEMBL 36 via Core Engine