Compound Detail
CHEMBL4791571
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 | CHEMBL4791571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTAFHTQEZCYBMH-MCDYILNGSA-N |
| Parent Compound | CHEMBL4803827 |
| Active Moiety | CHEMBL4803827 |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
12
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
6.65
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.33
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen-related receptor gamma CHEMBL4245 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| Steroid hormone receptor ERR2 CHEMBL3751 | IC50 | 5.41 | 5.41 | 3928.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 74.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 38.2 | % | Rattus norvegicus |
| T1/2 | 3.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen-related receptor gamma | IC50 | = | 64.0 | nM | 7.19 | Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein P... | 27805390 |
| Steroid hormone receptor ERR2 | IC50 | = | 3928.0 | nM | 5.41 | Binding affinity to GST-tagged ERRbeta LBD (unknown origin) using fluorescein PG... | 27805390 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of human ERG measured after 4 hrs by fluorescence polarization assay | 27805390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27805390 | 10.1021/acs.jmedchem.6b01204 | ADMET | 7 |
| 27805390 | 10.1021/acs.jmedchem.6b01204 | Estrogen-related receptor gamma | 6 |
| 27805390 | 10.1021/acs.jmedchem.6b01204 | CAL-62 | 2 |
| 27805390 | 10.1021/acs.jmedchem.6b01204 | Steroid hormone receptor ERR1 | 1 |
| 27805390 | 10.1021/acs.jmedchem.6b01204 | Steroid hormone receptor ERR2 | 1 |
| 27805390 | 10.1021/acs.jmedchem.6b01204 | Estrogen receptor | 1 |
| 27805390 | 10.1021/acs.jmedchem.6b01204 | Cytochrome P450 1A2 | 1 |
| 27805390 | 10.1021/acs.jmedchem.6b01204 | Cytochrome P450 2C9 | 1 |
| 27805390 | 10.1021/acs.jmedchem.6b01204 | Cytochrome P450 2C19 | 1 |
| 27805390 | 10.1021/acs.jmedchem.6b01204 | Cytochrome P450 2D6 | 1 |
| 27805390 | 10.1021/acs.jmedchem.6b01204 | Cytochrome P450 3A4 | 1 |
| 27805390 | 10.1021/acs.jmedchem.6b01204 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine