Compound Detail
CHEMBL4793030
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CC(C)N1CC=C(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(O)c3)cc2)CC1.Cl
Basic Information
| ChEMBL ID | CHEMBL4793030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDFBNGKZRQQCQN-FJISBNMDSA-N |
| Parent Compound | CHEMBL4803763 |
| Active Moiety | CHEMBL4803763 |
3
Targets
4
Activities
1
Assay Types
10
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 4 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen-related receptor gamma CHEMBL4245 | IC50 | 7.52 | 7.315 | 30.0 | 2 |
| Steroid hormone receptor ERR2 CHEMBL3751 | IC50 | 5.11 | 5.11 | 7818.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 154.23 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 172.38 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 331.15 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 503.53 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 110.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 130.0 | nM | Rattus norvegicus |
| F | 24.3 | % | Rattus norvegicus |
| T1/2 | 2.4 | hr | Rattus norvegicus |
| T1/2 | 4.3 | hr | Rattus norvegicus |
| Tmax | 2.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen-related receptor gamma | IC50 | = | 30.0 | nM | 7.52 | Inverse agonist activity at ERRgamma (unknown origin) by luciferase reporter gen... | 32758860 |
| Estrogen-related receptor gamma | IC50 | = | 78.0 | nM | 7.11 | Binding affinity to ERRgamma (unknown origin) by TR-FRET assay | 32758860 |
| Steroid hormone receptor ERR2 | IC50 | = | 7818.0 | nM | 5.11 | Binding affinity to ERRbeta (unknown origin) by TR-FRET assay | 32758860 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 10300.0 | nM | 4.99 | Inhibition of human ERG by fluorescence polarization assay | 32758860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32758860 | 10.1016/j.ejmech.2020.112501 | ADMET | 16 |
| 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