Compound Detail
CHEMBL4541589
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CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(Br)cc3)cc2)CC1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4541589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQOSLTWWFIOWBQ-JYOLQUMFSA-N |
| Parent Compound | CHEMBL4597398 |
| Active Moiety | CHEMBL4597398 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
519.5
MW (Da)
6.71
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen-related receptor gamma CHEMBL4245 | IC50 | 7.68 | 7.435 | 21.0 | 2 |
| Steroid hormone receptor ERR2 CHEMBL3751 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.82 | 4.82 | 15300.0 | 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 | Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-c... | 30657313 |
| Estrogen-related receptor gamma | IC50 | = | 64.0 | nM | 7.19 | Inverse agonist activity at CMX-gal4-fused ERRgamma (unknown origin) transfected... | 30657313 |
| Steroid hormone receptor ERR2 | IC50 | = | 990.0 | nM | 6.0 | Binding affinity to ERRbeta (unknown origin) using fluorescein-conjugated coacti... | 30657313 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 15300.0 | nM | 4.82 | 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 | 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