Compound Detail
CHEMBL390448
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL390448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTQWBGVHINEJTO-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
521.7
MW (Da)
6.18
ALogP
6
HBA
1
HBD
76.1
PSA (Ų)
0.38
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.96
IC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Ishikawa CHEMBL614649 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 1.09 | nM | 8.96 | Displacement of [3H]estradiol from human recombinant ERalpha | 17482463 |
| Estrogen receptor beta | Ki | = | 2.69 | nM | 8.57 | Displacement of [3H]estradiol from human recombinant ERbeta | 17482463 |
| Ishikawa | IC50 | = | 8.0 | nM | 8.1 | Inhibition of estrogen stimulation in human Ishikawa cells by alkaline phosphata... | 17482463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17482463 | 10.1016/j.bmcl.2007.04.044 | Rattus norvegicus | 4 |
| 17482463 | 10.1016/j.bmcl.2007.04.044 | Ishikawa | 3 |
| 17482463 | 10.1016/j.bmcl.2007.04.044 | Estrogen receptor | 1 |
| 17482463 | 10.1016/j.bmcl.2007.04.044 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine