Compound Detail
CHEMBL195212
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 | CHEMBL195212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGHFWBDHZZKWSI-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
439.6
MW (Da)
5.22
ALogP
4
HBA
1
HBD
29.9
PSA (Ų)
0.61
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL2093866 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 7.63 | 7.415 | 23.2 | 2 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.01 | 6.805 | 98.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.4 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 29.7 | nM | Rattus norvegicus |
| F | 49.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 21.0 | nM | 7.68 | Inhibition of estrogen-mediated human breast adenocarcinoma (MCF-7) cell prolife... | 15658851 |
| Estrogen receptor | IC50 | = | 23.2 | nM | 7.63 | Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells ... | 15658851 |
| Estrogen receptor | IC50 | = | 63.0 | nM | 7.2 | Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed i... | 15658851 |
| Estrogen receptor beta | IC50 | = | 98.0 | nM | 7.01 | Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells ... | 15658851 |
| Estrogen receptor beta | IC50 | = | 252.0 | nM | 6.6 | Inhibition of [3H]estradiol binding to human estrogen receptor beta expressed in... | 15658851 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15658851 | 10.1021/jm040858p | Estrogen receptor | 4 |
| 15658851 | 10.1021/jm040858p | ADMET | 4 |
| 15658851 | 10.1021/jm040858p | Estrogen receptor beta | 2 |
Data from ChEMBL 36 via Core Engine