Compound Detail
CHEMBL549300
ECDYSONE Enter ChEMBL ID:
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C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL549300 |
| Name | ECDYSONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPEZCKBFRMILAV-JMZLNJERSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
2.74
ALogP
6
HBA
5
HBD
118.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.59
Ki 2 meas. best 4.3
EC50 1 meas. best 4.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ecdysone receptor CHEMBL5676 | IC50 | 5.59 | 5.59 | 2570.4 | 1 |
| Ecdysone receptor CHEMBL2366589 | Ki | 4.3 | 4.295 | 50400.0 | 2 |
| dengue virus type 2 CHEMBL613966 | EC50 | 4.26 | 4.26 | 54280.0 | 1 |
| Ecdysone receptor CHEMBL2366589 | IC50 | 4.22 | 4.22 | 60000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ecdysone receptor | IC50 | = | 2570.4 | nM | 5.59 | Binding affinity to ecdysone receptor ligand binding domain in Drosophila melano... | 19631551 |
| Ecdysone receptor | Ki | = | 50400.0 | nM | 4.3 | Displacement of [3H]PonA from recombinant Nezara viridula EcR10 | 21594962 |
| Ecdysone receptor | Ki | = | 51100.0 | nM | 4.29 | Displacement of [3H]PonA from recombinant Nezara viridula EcR11 | 21594962 |
| dengue virus type 2 | EC50 | = | 54280.0 | nM | 4.26 | Antiviral activity against Dengue virus 2 DN454009A infected in human HuH7 cells... | 26988299 |
| Ecdysone receptor | IC50 | = | 60000.0 | nM | 4.22 | Displacement of [3H]PonA from recombinant Nezara viridula EcR11 | 21594962 |
| Ecdysone receptor | IC50 | = | 60000.0 | nM | 4.22 | Displacement of [3H]PonA from recombinant Nezara viridula EcR10 | 21594962 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22578055 | 10.1021/jm300424n | ATP-dependent translocase ABCB1 | 4 |
| 21594962 | 10.1002/ps.2200 | Ecdysone receptor | 4 |
| 19631551 | 10.1016/j.bmc.2009.07.011 | Ecdysone receptor | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Acetylcholinesterase | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Cholinesterase | 1 |
| 26988299 | 10.1016/j.bmcl.2016.03.029 | ADMET | 1 |
| 26988299 | 10.1016/j.bmcl.2016.03.029 | Unchecked | 1 |
| 26988299 | 10.1016/j.bmcl.2016.03.029 | dengue virus type 2 | 1 |
Data from ChEMBL 36 via Core Engine