Compound Detail
CHEMBL2403361
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Basic Information
| ChEMBL ID | CHEMBL2403361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLDIQALUMKMHCC-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
284.4
MW (Da)
4.98
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.23
EC50 1 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 8.23 | 7.41 | 5.9 | 3 |
| Estrogen receptor CHEMBL206 | EC50 | 7.19 | 7.19 | 65.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 5.9 | nM | 8.23 | Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET a... | 30940565 |
| Estrogen receptor | EC50 | = | 65.0 | nM | 7.19 | Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unkn... | 30940565 |
| Estrogen receptor | IC50 | = | 99.0 | nM | 7.0 | Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estra... | 23768907 |
| Estrogen receptor | IC50 | = | 99.0 | nM | 7.0 | Antagonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 ... | 30940565 |
| Estrogen receptor beta | IC50 | = | 2200.0 | nM | 5.66 | Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estrad... | 23768907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30940565 | 10.1016/j.bmc.2019.03.042 | Estrogen receptor | 5 |
| 23768907 | 10.1016/j.bmcl.2013.05.067 | Estrogen receptor beta | 2 |
| 23768907 | 10.1016/j.bmcl.2013.05.067 | Estrogen receptor | 2 |
Data from ChEMBL 36 via Core Engine