Compound Detail
CHEMBL4580171
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Basic Information
| ChEMBL ID | CHEMBL4580171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNTHOAIOHNFYBD-JYOLQUMFSA-N |
| Parent Compound | CHEMBL4596569 |
| Active Moiety | CHEMBL4596569 |
3
Targets
4
Activities
1
Assay Types
9
PK Parameters
12
Publications
0
Known Names
Molecular Properties
440.6
MW (Da)
5.87
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen-related receptor gamma CHEMBL4245 | IC50 | 7.75 | 7.675 | 18.0 | 2 |
| Steroid hormone receptor ERR2 CHEMBL3751 | IC50 | 5.98 | 5.98 | 1045.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 242.35 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 471.47 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 264.38 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 709.41 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 59.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 210.0 | nM | Rattus norvegicus |
| F | 19.6 | % | Rattus norvegicus |
| T1/2 | 3.2 | hr | Rattus norvegicus |
| Tmax | 3.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen-related receptor gamma | IC50 | = | 18.0 | nM | 7.75 | Inverse agonist activity at CMX-gal4-fused ERRgamma (unknown origin) transfected... | 30657313 |
| Estrogen-related receptor gamma | IC50 | = | 25.0 | nM | 7.6 | Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-c... | 30657313 |
| Steroid hormone receptor ERR2 | IC50 | = | 1045.0 | nM | 5.98 | Binding affinity to ERRbeta (unknown origin) using fluorescein-conjugated coacti... | 30657313 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 17000.0 | nM | 4.77 | 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 | 14 |
| 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