Compound Detail
CHEMBL4790844
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Basic Information
| ChEMBL ID | CHEMBL4790844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBOQIIBJBGASRG-DHKWPOFJSA-N |
| Parent Compound | CHEMBL4803812 |
| Active Moiety | CHEMBL4803812 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
7.04
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen-related receptor gamma CHEMBL4245 | IC50 | 6.53 | 6.53 | 296.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 5.53 | 5.53 | 2970.0 | 1 |
| Steroid hormone receptor ERR1 CHEMBL3429 | IC50 | 5.29 | 5.29 | 5137.0 | 1 |
| Steroid hormone receptor ERR2 CHEMBL3751 | IC50 | 5.05 | 5.05 | 8880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen-related receptor gamma | IC50 | = | 296.0 | nM | 6.53 | Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein P... | 27805390 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of human ERG measured after 4 hrs by fluorescence polarization assay | 27805390 |
| Estrogen receptor | IC50 | = | 2970.0 | nM | 5.53 | Binding affinity to GST-tagged ERalpha LBD (unknown origin) using fluorescein PG... | 27805390 |
| Steroid hormone receptor ERR1 | IC50 | = | 5137.0 | nM | 5.29 | Binding affinity to GST-tagged ERRalpha LBD (unknown origin) using fluorescein P... | 27805390 |
| Steroid hormone receptor ERR2 | IC50 | = | 8880.0 | nM | 5.05 | Binding affinity to GST-tagged ERRbeta LBD (unknown origin) using fluorescein PG... | 27805390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27805390 | 10.1021/acs.jmedchem.6b01204 | ADMET | 3 |
| 27805390 | 10.1021/acs.jmedchem.6b01204 | Estrogen-related receptor gamma | 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