Compound Detail
CHEMBL564971
INOKOSTERONE Enter ChEMBL ID:
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CC(CO)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 | CHEMBL564971 |
| Name | INOKOSTERONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQNVCUBPURTQPQ-XDWLXSIGSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
1.71
ALogP
7
HBA
6
HBD
138.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.04
Ki 2 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ecdysone receptor CHEMBL5676 | IC50 | 7.04 | 7.04 | 91.2 | 1 |
| Ecdysone receptor CHEMBL2366589 | Ki | 5.22 | 5.195 | 6000.0 | 2 |
| Ecdysone receptor CHEMBL2366589 | IC50 | 5.16 | 5.13 | 7000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ecdysone receptor | IC50 | = | 91.2 | nM | 7.04 | Binding affinity to ecdysone receptor ligand binding domain in Drosophila melano... | 19631551 |
| Ecdysone receptor | Ki | = | 6000.0 | nM | 5.22 | Displacement of [3H]PonA from recombinant Nezara viridula EcR11 | 21594962 |
| Ecdysone receptor | Ki | = | 6700.0 | nM | 5.17 | Displacement of [3H]PonA from recombinant Nezara viridula EcR10 | 21594962 |
| Ecdysone receptor | IC50 | = | 7000.0 | nM | 5.16 | Displacement of [3H]PonA from recombinant Nezara viridula EcR11 | 21594962 |
| Ecdysone receptor | IC50 | = | 8000.0 | nM | 5.1 | Displacement of [3H]PonA from recombinant Nezara viridula EcR10 | 21594962 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21594962 | 10.1002/ps.2200 | Ecdysone receptor | 4 |
| 19631551 | 10.1016/j.bmc.2009.07.011 | 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 |
Data from ChEMBL 36 via Core Engine