Compound Detail
CHEMBL4741828
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CC(C)N1CC=C(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl
Basic Information
| ChEMBL ID | CHEMBL4741828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTBFUVXJBZTWPQ-FJISBNMDSA-N |
| Parent Compound | CHEMBL4802412 |
| Active Moiety | CHEMBL4802412 |
4
Targets
5
Activities
1
Assay Types
9
PK Parameters
12
Publications
0
Known Names
Molecular Properties
453.6
MW (Da)
6.62
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen-related receptor gamma CHEMBL4245 | IC50 | 7.89 | 7.6 | 13.0 | 2 |
| Estrogen receptor CHEMBL206 | IC50 | 5.86 | 5.86 | 1381.0 | 1 |
| Steroid hormone receptor ERR2 CHEMBL3751 | IC50 | 5.32 | 5.32 | 4822.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 349.3 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 399.19 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 399.19 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 471.78 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 43.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 290.0 | nM | Rattus norvegicus |
| F | 11.5 | % | Rattus norvegicus |
| T1/2 | 2.6 | hr | Rattus norvegicus |
| Tmax | 0.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen-related receptor gamma | IC50 | = | 13.0 | nM | 7.89 | Inverse agonist activity at ERRgamma (unknown origin) by luciferase reporter gen... | 32758860 |
| Estrogen-related receptor gamma | IC50 | = | 49.0 | nM | 7.31 | Binding affinity to ERRgamma (unknown origin) by TR-FRET assay | 32758860 |
| Estrogen receptor | IC50 | = | 1381.0 | nM | 5.86 | Binding affinity to ERalpha (unknown origin) by TR-FRET assay | 32758860 |
| Steroid hormone receptor ERR2 | IC50 | = | 4822.0 | nM | 5.32 | Binding affinity to ERRbeta (unknown origin) by TR-FRET assay | 32758860 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 8200.0 | nM | 5.09 | Inhibition of human ERG by fluorescence polarization assay | 32758860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32758860 | 10.1016/j.ejmech.2020.112501 | ADMET | 15 |
| 32758860 | 10.1016/j.ejmech.2020.112501 | Estrogen-related receptor gamma | 3 |
| 32758860 | 10.1016/j.ejmech.2020.112501 | Unchecked | 3 |
| 32758860 | 10.1016/j.ejmech.2020.112501 | Steroid hormone receptor ERR1 | 1 |
| 32758860 | 10.1016/j.ejmech.2020.112501 | Steroid hormone receptor ERR2 | 1 |
| 32758860 | 10.1016/j.ejmech.2020.112501 | Estrogen receptor | 1 |
| 32758860 | 10.1016/j.ejmech.2020.112501 | Cytochrome P450 1A2 | 1 |
| 32758860 | 10.1016/j.ejmech.2020.112501 | Cytochrome P450 2C9 | 1 |
| 32758860 | 10.1016/j.ejmech.2020.112501 | Cytochrome P450 2C19 | 1 |
| 32758860 | 10.1016/j.ejmech.2020.112501 | Cytochrome P450 2D6 | 1 |
| 32758860 | 10.1016/j.ejmech.2020.112501 | Cytochrome P450 3A4 | 1 |
| 32758860 | 10.1016/j.ejmech.2020.112501 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine