Compound Detail
CHEMBL3427401
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 | CHEMBL3427401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIMRVAOKBZRYOZ-NYYWCZLTSA-N |
2
Targets
5
Activities
2
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
432.4
MW (Da)
5.50
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.4
EC50 1 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.4 | 8.055 | 0.4 | 4 |
| MCF7 CHEMBL387 | EC50 | 8.35 | 8.35 | 4.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 5.0 | % | Rattus norvegicus |
| Fu | 0.0025 | - | Homo sapiens |
| Fu | 0.028 | - | Mus musculus |
| Fu | 0.0051 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.4 | nM | 9.4 | Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitiv... | 25790336 |
| MCF7 | EC50 | = | 4.5 | nM | 8.35 | Inhibition of cell proliferation in human MCF7 cells after 7 days by laser scann... | 25790336 |
| Estrogen receptor | IC50 | = | 21.0 | nM | 7.68 | Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analy... | 25790336 |
| Estrogen receptor | IC50 | = | 27.0 | nM | 7.57 | Antagonist activity at ER alpha in human MCF7 cells assessed as inhibition of es... | 25790336 |
| Estrogen receptor | IC50 | = | 27.0 | nM | 7.57 | Agonist activity at ER alpha in human MCF7 cells assessed as PR gene expression ... | 25790336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25790336 | 10.1021/acs.jmedchem.5b00066 | Estrogen receptor | 4 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | No relevant target | 4 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | Plasma | 3 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | Hepatocyte | 3 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | Rattus norvegicus | 3 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | MCF7 | 1 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine