Compound Detail
CHEMBL512054
ALTERSOLANOL A Enter ChEMBL ID:
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COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL512054 |
| Name | ALTERSOLANOL A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSMBLBOUQJNJIL-JJXSEGSLSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
336.3
MW (Da)
-1.08
ALogP
8
HBA
5
HBD
144.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.6
IC50 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| K562 CHEMBL385 | EC50 | 5.6 | 5.5 | 2500.0 | 2 |
| PBMC CHEMBL613107 | EC50 | 5.38 | 5.38 | 4200.0 | 1 |
| A549 CHEMBL392 | EC50 | 4.53 | 4.53 | 29500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 800.0 | nM | 6.1 | Inhibition of TNFalpha-induced NF-kappa-B transcriptional activity in human K562... | 23664494 |
| Nuclear factor NF-kappa-B complex | IC50 | = | 800.0 | nM | 6.1 | Inhibition of NF-kappaB transactivation in TNF-alpha-stimulated human K562 cells... | 24775915 |
| K562 | EC50 | = | 2500.0 | nM | 5.6 | Cytotoxicity against human K562 cells after 48 hrs by trypan blue exclusion test | 23664494 |
| K562 | EC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human K562 cells after 24 hrs by trypan blue exclusion test | 23664494 |
| PBMC | EC50 | = | 4200.0 | nM | 5.38 | Effect on metabolism of human PBMCs after 24 hrs by CellTiter-Glo luminescent ce... | 23664494 |
| A549 | EC50 | = | 29500.0 | nM | 4.53 | Cytotoxicity against human A549 cells after 24 hrs by XTT assay | 23664494 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23664494 | 10.1016/j.bmc.2013.04.024 | K562 | 16 |
| 23664494 | 10.1016/j.bmc.2013.04.024 | A549 | 3 |
| 23664494 | 10.1016/j.bmc.2013.04.024 | PBMC | 2 |
| 23664494 | 10.1016/j.bmc.2013.04.024 | Unchecked | 2 |
| 31980363 | 10.1016/j.bmc.2019.115279 | SU.86.86 | 2 |
| 19271717 | 10.1021/np8004997 | Cyclin-dependent kinase 2 | 1 |
| 19271717 | 10.1021/np8004997 | Serine/threonine-protein kinase PLK1 | 1 |
| 19271717 | 10.1021/np8004997 | Epidermal growth factor receptor | 1 |
| 19271717 | 10.1021/np8004997 | Vascular endothelial growth factor receptor 2 | 1 |
| 19271717 | 10.1021/np8004997 | Angiopoietin-1 receptor | 1 |
| 19271717 | 10.1021/np8004997 | Vascular endothelial growth factor receptor 3 | 1 |
| 19271717 | 10.1021/np8004997 | NUAK family SNF1-like kinase 1 | 1 |
| 19271717 | 10.1021/np8004997 | Serine/threonine-protein kinase B-raf | 1 |
| 19271717 | 10.1021/np8004997 | Ephrin type-B receptor 4 | 1 |
| 19271717 | 10.1021/np8004997 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 19271717 | 10.1021/np8004997 | Hepatocyte growth factor receptor | 1 |
| 19271717 | 10.1021/np8004997 | Insulin receptor | 1 |
| 19271717 | 10.1021/np8004997 | Platelet-derived growth factor receptor beta | 1 |
| 12088431 | 10.1021/np020097y | Fusarium verticillioides | 1 |
| 12088431 | 10.1021/np020097y | Aspergillus flavus | 1 |
Data from ChEMBL 36 via Core Engine