Compound Detail
CHEMBL3427385
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Basic Information
| ChEMBL ID | CHEMBL3427385 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGKGINZAHYHTNB-JLHYYAGUSA-N |
2
Targets
4
Activities
2
Assay Types
8
PK Parameters
9
Publications
0
Known Names
Molecular Properties
398.4
MW (Da)
4.85
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.09
EC50 1 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 8.09 | 6.6133 | 8.1 | 3 |
| MCF7 CHEMBL387 | EC50 | 6.58 | 6.58 | 260.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 210.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 67.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Mus musculus |
| F | 67.0 | % | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| Fu | 0.012 | - | Homo sapiens |
| Fu | 0.012 | - | Mus musculus |
| Fu | 0.0098 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 8.1 | nM | 8.09 | Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitiv... | 25790336 |
| MCF7 | EC50 | = | 260.0 | nM | 6.58 | Inhibition of cell proliferation in human MCF7 cells after 7 days by laser scann... | 25790336 |
| Estrogen receptor | IC50 | = | 1180.0 | nM | 5.93 | Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analy... | 25790336 |
| Estrogen receptor | IC50 | = | 1500.0 | nM | 5.82 | Antagonist activity at ER alpha in human MCF7 cells assessed as inhibition of es... | 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 | Rattus norvegicus | 4 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | Plasma | 3 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | Hepatocyte | 3 |
| 25790336 | 10.1021/acs.jmedchem.5b00066 | Mus musculus | 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