Compound Detail
CHEMBL2326074
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C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCC#Cc4ccc(-c5ccno5)cc4)[C@H]3[C@@H]1CC[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL2326074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTKBDYIATAATDW-SSRAHALTSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
495.7
MW (Da)
7.10
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid hormone receptor ERR1 CHEMBL3429 | IC50 | 7.3 | 6.81 | 50.0 | 2 |
| Steroid hormone receptor ERR2 CHEMBL3751 | IC50 | 6.48 | 6.48 | 331.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid hormone receptor ERR1 | IC50 | = | 50.0 | nM | 7.3 | Antagonist activity at ERalpha receptor in human MCF7 cells assessed as inhibiti... | 23448346 |
| Steroid hormone receptor ERR2 | IC50 | = | 331.1 | nM | 6.48 | Displacement of [3H]E2 from human recombinant ERbeta receptor after overnight in... | 23448346 |
| Steroid hormone receptor ERR1 | IC50 | = | 481.8 | nM | 6.32 | Displacement of [3H]E2 from human recombinant ERalpha receptor after overnight i... | 23448346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23448346 | 10.1021/jm3013773 | Steroid hormone receptor ERR1 | 10 |
| 23448346 | 10.1021/jm3013773 | MDA-MB-231 | 2 |
| 23448346 | 10.1021/jm3013773 | Steroid hormone receptor ERR2 | 2 |
Data from ChEMBL 36 via Core Engine