Compound Detail
CHEMBL161015
AILANTHONE Enter ChEMBL ID:
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C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)C[C@@H]14
Basic Information
| ChEMBL ID | CHEMBL161015 |
| Name | AILANTHONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBBVXGHSWZIJST-RLQYZCPESA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
376.4
MW (Da)
0.09
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 6.62 | 5.795 | 240.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 5.29 | 5.29 | 5180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 240.0 | nM | 6.62 | Cytotoxicity against human HepG2 cells measured after 48 hrs by MTT assay | 23290052 |
| NON-PROTEIN TARGET | IC50 | = | 480.0 | nM | 6.32 | Cytotoxicity against human Hep3B cells measured after 48 hrs by MTT assay | 23290052 |
| RAW264.7 | IC50 | = | 5180.0 | nM | 5.29 | Antiinflammatory activity in mouse RAW264.7 cells assessed as decrease in LPS-in... | 25666824 |
| HepG2 | IC50 | = | 10650.0 | nM | 4.97 | Cytotoxicity against human adriamycin-resistant HepG2 cells measured after 48 hr... | 23290052 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00096-0 | H9 | 2 |
| 23290052 | 10.1016/j.bmcl.2012.11.116 | HepG2 | 2 |
| 19299148 | 10.1016/j.bmc.2009.02.050 | Plasmodium falciparum | 1 |
| - | 10.1007/s00044-011-9767-1 | Entamoeba histolytica | 1 |
| 23290052 | 10.1016/j.bmcl.2012.11.116 | NON-PROTEIN TARGET | 1 |
| 25666824 | 10.1016/j.bmcl.2015.01.034 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine