Compound Detail
CHEMBL2326076
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CCOC(=O)CC(=O)c1ccc(C#CCCCC[C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]23)cc1
Basic Information
| ChEMBL ID | CHEMBL2326076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWTNKXOQSZYRNO-JREWWFGGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
542.7
MW (Da)
6.58
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid hormone receptor ERR1 CHEMBL3429 | IC50 | 7.01 | 7.01 | 96.5 | 1 |
| Steroid hormone receptor ERR2 CHEMBL3751 | IC50 | 6.73 | 6.73 | 185.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid hormone receptor ERR1 | IC50 | = | 96.5 | nM | 7.01 | Displacement of [3H]E2 from human recombinant ERalpha receptor after overnight i... | 23448346 |
| Steroid hormone receptor ERR2 | IC50 | = | 185.0 | nM | 6.73 | Displacement of [3H]E2 from human recombinant ERbeta receptor after overnight in... | 23448346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23448346 | 10.1021/jm3013773 | Steroid hormone receptor ERR1 | 6 |
| 23448346 | 10.1021/jm3013773 | Steroid hormone receptor ERR2 | 2 |
Data from ChEMBL 36 via Core Engine