Compound Detail
CHEMBL2326069
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CCOC(=O)C(Cc1ccc(C#CCCCC[C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]23)cc1)C(=O)OCC
Basic Information
| ChEMBL ID | CHEMBL2326069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMIUOILMANDNSR-LMQSXIAWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
600.8
MW (Da)
6.73
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid hormone receptor ERR1 CHEMBL3429 | IC50 | 6.9 | 6.9 | 126.4 | 1 |
| Steroid hormone receptor ERR2 CHEMBL3751 | IC50 | 6.82 | 6.82 | 150.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid hormone receptor ERR1 | IC50 | = | 126.4 | nM | 6.9 | Displacement of [3H]E2 from human recombinant ERalpha receptor after overnight i... | 23448346 |
| Steroid hormone receptor ERR2 | IC50 | = | 150.6 | nM | 6.82 | 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