Compound Detail
CHEMBL4746616
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CC(C)N1CCC(c2ccc(/C(=C(/CCCO)c3ccc(F)cc3F)c3ccc(O)cc3)cc2)CC1.Cl
Basic Information
| ChEMBL ID | CHEMBL4746616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFLKZWHLEAHIRJ-QDDHFQMKSA-N |
| Parent Compound | CHEMBL4802532 |
| Active Moiety | CHEMBL4802532 |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
6.99
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen-related receptor gamma CHEMBL4245 | IC50 | 7.68 | 7.365 | 21.0 | 2 |
| Estrogen receptor CHEMBL206 | IC50 | 5.86 | 5.86 | 1372.0 | 1 |
| Steroid hormone receptor ERR2 CHEMBL3751 | IC50 | 5.61 | 5.61 | 2448.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.7 | 4.7 | 20200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen-related receptor gamma | IC50 | = | 21.0 | nM | 7.68 | Inverse agonist activity at ERRgamma (unknown origin) by luciferase reporter gen... | 32758860 |
| Estrogen-related receptor gamma | IC50 | = | 90.0 | nM | 7.05 | Binding affinity to ERRgamma (unknown origin) by TR-FRET assay | 32758860 |
| Estrogen receptor | IC50 | = | 1372.0 | nM | 5.86 | Binding affinity to ERalpha (unknown origin) by TR-FRET assay | 32758860 |
| Steroid hormone receptor ERR2 | IC50 | = | 2448.0 | nM | 5.61 | Binding affinity to ERRbeta (unknown origin) by TR-FRET assay | 32758860 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 20200.0 | nM | 4.7 | Inhibition of human ERG by fluorescence polarization assay | 32758860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32758860 | 10.1016/j.ejmech.2020.112501 | ADMET | 5 |
| 32758860 | 10.1016/j.ejmech.2020.112501 | Unchecked | 3 |
| 32758860 | 10.1016/j.ejmech.2020.112501 | Estrogen-related receptor gamma | 2 |
| 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