Compound Detail
CHEMBL4585424
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Basic Information
| ChEMBL ID | CHEMBL4585424 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSOHJXHZMVIUAY-ZNKLZGLFSA-N |
| Parent Compound | CHEMBL4595194 |
| Active Moiety | CHEMBL4595194 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
477.4
MW (Da)
5.59
ALogP
3
HBA
2
HBD
35.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen-related receptor gamma CHEMBL4245 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Steroid hormone receptor ERR2 CHEMBL3751 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
| Steroid hormone receptor ERR1 CHEMBL3429 | IC50 | 5.06 | 5.06 | 8650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen-related receptor gamma | IC50 | = | 28.0 | nM | 7.55 | Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-c... | 30657313 |
| Steroid hormone receptor ERR2 | IC50 | = | 980.0 | nM | 6.01 | Binding affinity to ERRbeta (unknown origin) using fluorescein-conjugated coacti... | 30657313 |
| Steroid hormone receptor ERR1 | IC50 | = | 8650.0 | nM | 5.06 | Binding affinity to ERRalpha (unknown origin) using fluorescein-conjugated coact... | 30657313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30657313 | 10.1021/acs.jmedchem.8b01296 | ADMET | 4 |
| 30657313 | 10.1021/acs.jmedchem.8b01296 | Estrogen-related receptor gamma | 3 |
| 30657313 | 10.1021/acs.jmedchem.8b01296 | Steroid hormone receptor ERR1 | 1 |
| 30657313 | 10.1021/acs.jmedchem.8b01296 | Steroid hormone receptor ERR2 | 1 |
| 30657313 | 10.1021/acs.jmedchem.8b01296 | Estrogen receptor | 1 |
| 30657313 | 10.1021/acs.jmedchem.8b01296 | Cytochrome P450 1A2 | 1 |
| 30657313 | 10.1021/acs.jmedchem.8b01296 | Cytochrome P450 2C9 | 1 |
| 30657313 | 10.1021/acs.jmedchem.8b01296 | Cytochrome P450 2C19 | 1 |
| 30657313 | 10.1021/acs.jmedchem.8b01296 | Cytochrome P450 2D6 | 1 |
| 30657313 | 10.1021/acs.jmedchem.8b01296 | Cytochrome P450 3A4 | 1 |
| 30657313 | 10.1021/acs.jmedchem.8b01296 | No relevant target | 1 |
| 30657313 | 10.1021/acs.jmedchem.8b01296 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine