Compound Detail
CHEMBL445041
WITHANOLIDE A Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
Basic Information
| ChEMBL ID | CHEMBL445041 |
| Name | WITHANOLIDE A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXWHOKCXBGLTMQ-SFQAJKIESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
3.50
ALogP
6
HBA
2
HBD
96.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of TNF-induced NF-kappaB-mediated IL6 promoter expression in mouse L9... | 17150968 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20553006 | 10.1021/np900633j | Cortical neurone | 8 |
| 30929949 | 10.1016/j.bmc.2019.03.022 | Glucocorticoid receptor | 3 |
| 30929949 | 10.1016/j.bmc.2019.03.022 | SH-SY5Y | 3 |
| 17150968 | 10.1074/jbc.m606728200 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 2 |
| 12027740 | 10.1021/np0106337 | Unchecked | 2 |
| 12027740 | 10.1021/np0106337 | Quinone oxidoreductase | 2 |
| 20553006 | 10.1021/np900633j | Unchecked | 2 |
| 30929949 | 10.1016/j.bmc.2019.03.022 | Mineralocorticoid receptor | 2 |
| 17150968 | 10.1074/jbc.m606728200 | Unchecked | 1 |
| 12027740 | 10.1021/np0106337 | ADMET | 1 |
| 24625088 | 10.1021/jm401279n | NON-PROTEIN TARGET | 1 |
| 24625088 | 10.1021/jm401279n | Heat shock 70 kDa protein 6 | 1 |
| 30776236 | 10.1021/acs.jnatprod.8b00665 | HCT-15 | 1 |
| 30776236 | 10.1021/acs.jnatprod.8b00665 | SK-MEL-2 | 1 |
| 30776236 | 10.1021/acs.jnatprod.8b00665 | SK-OV-3 | 1 |
| 30776236 | 10.1021/acs.jnatprod.8b00665 | A549 | 1 |
Data from ChEMBL 36 via Core Engine