Compound Detail
CHEMBL2326068
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C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCc4cn(CC5COc6ccccc6O5)nn4)[C@H]3[C@@H]1CC[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL2326068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWCSWPAAFIXQFA-GWCQTFJGSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
5.68
ALogP
7
HBA
2
HBD
89.6
PSA (Ų)
0.37
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid hormone receptor ERR1 CHEMBL3429 | IC50 | 7.61 | 7.455 | 24.4 | 2 |
| Steroid hormone receptor ERR2 CHEMBL3751 | IC50 | 7.38 | 7.38 | 41.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid hormone receptor ERR1 | IC50 | = | 24.4 | nM | 7.61 | Displacement of [3H]E2 from human recombinant ERalpha receptor after overnight i... | 23448346 |
| Steroid hormone receptor ERR2 | IC50 | = | 41.2 | nM | 7.38 | Displacement of [3H]E2 from human recombinant ERbeta receptor after overnight in... | 23448346 |
| Steroid hormone receptor ERR1 | IC50 | = | 50.0 | nM | 7.3 | Antagonist activity at ERalpha receptor in human MCF7 cells assessed as inhibiti... | 23448346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23448346 | 10.1021/jm3013773 | Steroid hormone receptor ERR1 | 9 |
| 23448346 | 10.1021/jm3013773 | Steroid hormone receptor ERR2 | 2 |
Data from ChEMBL 36 via Core Engine