Compound Detail
CHEMBL367588
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Basic Information
| ChEMBL ID | CHEMBL367588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNNNDCMXZYWCCI-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
226.2
MW (Da)
3.51
ALogP
3
HBA
2
HBD
53.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.22
EC50 1 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | EC50 | 8.24 | 8.24 | 5.7 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 8.22 | 8.22 | 6.0 | 2 |
| Estrogen receptor CHEMBL206 | IC50 | 6.75 | 6.75 | 176.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | EC50 | = | 5.7 | nM | 8.24 | Displacement of [3H]-17beta-E2 from human ERbeta LBD by solid phase competitive ... | 32912438 |
| Estrogen receptor beta | IC50 | = | 6.0 | nM | 8.22 | Binding affinity for human Estrogen receptor beta | 15341953 |
| Estrogen receptor beta | IC50 | = | 6.0 | nM | 8.22 | Inhibitory concentration against human ER beta expressed in Escherichia coli was... | 15456246 |
| Estrogen receptor | IC50 | = | 176.0 | nM | 6.75 | Binding affinity for human Estrogen receptor alpha | 15341953 |
| Estrogen receptor | IC50 | = | 176.0 | nM | 6.75 | Inhibitory concentration against human ER alpha expressed in Escherichia coli wa... | 15456246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15341953 | 10.1016/j.bmcl.2004.07.029 | Estrogen receptor beta | 2 |
| 15341953 | 10.1016/j.bmcl.2004.07.029 | Estrogen receptor | 2 |
| 15456246 | 10.1021/jm049719y | Estrogen receptor | 2 |
| 15456246 | 10.1021/jm049719y | Estrogen receptor beta | 1 |
| 26291037 | 10.1016/j.ejmech.2015.07.048 | MDA-MB-231 | 1 |
| 26291037 | 10.1016/j.ejmech.2015.07.048 | MDA-MB-435 | 1 |
| 32912438 | 10.1016/j.bmc.2020.115670 | Estrogen receptor beta | 1 |
| 32912438 | 10.1016/j.bmc.2020.115670 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine