Compound Detail
CHEMBL71271
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Basic Information
| ChEMBL ID | CHEMBL71271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROGXIFKSIOPJFE-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
238.2
MW (Da)
3.17
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.05
IC50 1 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | EC50 | 6.05 | 6.05 | 894.0 | 1 |
| Estrogen receptor CHEMBL206 | EC50 | 5.38 | 5.38 | 4130.0 | 1 |
| Glyceraldehyde-3-phosphate dehydrogenase CHEMBL2284 | IC50 | 4.41 | 4.41 | 38904.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | EC50 | = | 894.0 | nM | 6.05 | Agonist activity at ERbeta expressed in yeast assessed as alpha-galactosidase ac... | 20553023 |
| Estrogen receptor | EC50 | = | 4130.0 | nM | 5.38 | Agonist activity at ERalpha expressed in yeast assessed as alpha-galactosidase a... | 20553023 |
| Glyceraldehyde-3-phosphate dehydrogenase | IC50 | = | 38904.51 | nM | 4.41 | Inhibitory concentration against glyceraldehyde-3-phosphate dehydrogenase was de... | 15081008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20553023 | 10.1021/jm100369g | Estrogen receptor beta | 2 |
| 20553023 | 10.1021/jm100369g | Estrogen receptor | 2 |
| 15081008 | 10.1016/j.bmcl.2004.02.025 | Glyceraldehyde-3-phosphate dehydrogenase | 1 |
| 20553023 | 10.1021/jm100369g | Unchecked | 1 |
| 21920747 | 10.1016/j.bmcl.2011.08.090 | HL-60 | 1 |
| 21920747 | 10.1016/j.bmcl.2011.08.090 | A549 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 39140042 | 10.1021/acsmedchemlett.4c00072 | Transient receptor potential cation channel subfamily A member 1 | 1 |
Data from ChEMBL 36 via Core Engine