Compound Detail
CHEMBL4451327
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CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(O)c3)cc2)CC1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4451327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VREKGOHYUPVQSX-NFOZGECASA-N |
| Parent Compound | CHEMBL4597874 |
| Active Moiety | CHEMBL4597874 |
3
Targets
4
Activities
1
Assay Types
9
PK Parameters
15
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
5.65
ALogP
4
HBA
2
HBD
46.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen-related receptor gamma CHEMBL4245 | IC50 | 7.7 | 7.58 | 20.0 | 2 |
| Estrogen receptor CHEMBL206 | IC50 | 5.71 | 5.71 | 1943.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.61 | 4.61 | 24600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 452.06 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1908.71 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 456.63 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2150.73 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 37.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 970.0 | nM | Rattus norvegicus |
| F | 42.4 | % | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| Tmax | 1.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen-related receptor gamma | IC50 | = | 20.0 | nM | 7.7 | Inverse agonist activity at CMX-gal4-fused ERRgamma (unknown origin) transfected... | 30657313 |
| Estrogen-related receptor gamma | IC50 | = | 35.0 | nM | 7.46 | Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-c... | 30657313 |
| Estrogen receptor | IC50 | = | 1943.0 | nM | 5.71 | Binding affinity to ERalpha (unknown origin) using fluorescein-conjugated coacti... | 30657313 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 24600.0 | nM | 4.61 | Inhibition of human ERG after 4 hrs by fluorescence polarization assay | 30657313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30657313 | 10.1021/acs.jmedchem.8b01296 | Estrogen-related receptor gamma | 41 |
| 30657313 | 10.1021/acs.jmedchem.8b01296 | ADMET | 15 |
| 30657313 | 10.1021/acs.jmedchem.8b01296 | CAL-62 | 4 |
| 30657313 | 10.1021/acs.jmedchem.8b01296 | BHT-101 | 4 |
| 30657313 | 10.1021/acs.jmedchem.8b01296 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 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 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine