Compound Detail
CHEMBL5191161
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Basic Information
| ChEMBL ID | CHEMBL5191161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILJHRHXDKVDOTK-NYYWCZLTSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
7.41
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.38
EC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 8.19 | 8.19 | 6.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 585.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 601.53 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | EC50 | = | 1.0 | nM | 9.0 | Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Wes... | 35357160 |
| MCF7 | IC50 | = | 4.2 | nM | 8.38 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 35357160 |
| Estrogen receptor | IC50 | = | 6.5 | nM | 8.19 | Antagonist activity at ERalpha expressed in HEK293/Gal4 cells incubated for 24 h... | 35357160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35357160 | 10.1021/acs.jmedchem.2c00008 | Estrogen receptor | 9 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | MCF7 | 2 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | ADMET | 2 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | Estrogen receptor beta | 1 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine