Compound Detail
CHEMBL4088694
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Basic Information
| ChEMBL ID | CHEMBL4088694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMGJNSXGHXVHCZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4115983 |
| Active Moiety | CHEMBL4115983 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
5.91
ALogP
2
HBA
1
HBD
33.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.53
EC50 1 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 6.53 | 6.53 | 294.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 6.51 | 6.51 | 306.0 | 1 |
| Estrogen receptor CHEMBL206 | EC50 | 5.13 | 5.13 | 7400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 294.0 | nM | 6.53 | Displacement of [3H]E2 from GST-fused ERalpha-LBD (unknown origin) expressed in ... | 28882502 |
| Estrogen receptor beta | IC50 | = | 306.0 | nM | 6.51 | Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in E... | 28882502 |
| Estrogen receptor | EC50 | = | 7400.0 | nM | 5.13 | Agonist activity at full length ERalpha (unknown origin) expressed in human HeLa... | 28882502 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28882502 | 10.1016/j.bmc.2017.07.067 | MCF7 | 3 |
| 28882502 | 10.1016/j.bmc.2017.07.067 | Estrogen receptor | 3 |
| 28882502 | 10.1016/j.bmc.2017.07.067 | Estrogen receptor beta | 3 |
| 28882502 | 10.1016/j.bmc.2017.07.067 | Estrogen-related receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine