Compound Detail
CHEMBL549789
PONASTERONE A Enter ChEMBL ID:
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CC(C)CC[C@@H](O)[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 | CHEMBL549789 |
| Name | PONASTERONE A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJYYBCXMCWDUAZ-JJJZTNILSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
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 6 meas. best 8.89
Ki 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ecdysone receptor CHEMBL5676 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Ecdysone receptor CHEMBL2366589 | Ki | 6.7 | 6.7 | 200.0 | 2 |
| Ecdysone receptor CHEMBL2366589 | IC50 | 6.6 | 6.575 | 250.0 | 2 |
| Ecdysone receptor CHEMBL1250403 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ecdysone receptor | IC50 | = | 1.288 | nM | 8.89 | Binding affinity to ecdysone receptor ligand binding domain in Drosophila melano... | 19631551 |
| Ecdysone receptor | Ki | = | 200.0 | nM | 6.7 | Displacement of [3H]PonA from recombinant Nezara viridula EcR11 | 21594962 |
| Ecdysone receptor | Ki | = | 200.0 | nM | 6.7 | Displacement of [3H]PonA from recombinant Nezara viridula EcR10 | 21594962 |
| Ecdysone receptor | IC50 | = | 250.0 | nM | 6.6 | Displacement of [3H]PonA from recombinant Nezara viridula EcR11 | 21594962 |
| Ecdysone receptor | IC50 | = | 280.0 | nM | 6.55 | Displacement of [3H]PonA from recombinant Nezara viridula EcR10 | 21594962 |
| Ecdysone receptor | IC50 | = | 900.0 | nM | 6.05 | Binding affinity to Lucilia cuprina recombinant ecdysone receptor ligand binding... | 20619664 |
| Unchecked | IC50 | = | 1100.0 | nM | 5.96 | Binding affinity to Bovicola ovis recombinant ecdysone receptor ligand binding d... | 20619664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17237798 | 10.1038/nchembio858 | Ecdysone receptor | 6 |
| 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 |
| 17237798 | 10.1038/nchembio858 | Danio rerio | 1 |
| 20619664 | 10.1016/j.bmc.2010.06.020 | Unchecked | 1 |
| 20619664 | 10.1016/j.bmc.2010.06.020 | Ecdysone receptor | 1 |
| 26988299 | 10.1016/j.bmcl.2016.03.029 | ADMET | 1 |
| 26988299 | 10.1016/j.bmcl.2016.03.029 | dengue virus type 2 | 1 |
| 28240909 | 10.1021/acs.jnatprod.7b00006 | Unchecked | 1 |
| 28240909 | 10.1021/acs.jnatprod.7b00006 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine