Compound Detail
CHEMBL5198290
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Basic Information
| ChEMBL ID | CHEMBL5198290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOVAEEIQDCTMOG-UHFFFAOYSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
285.3
MW (Da)
2.21
ALogP
4
HBA
2
HBD
74.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.8
Ki 2 meas. best 7.06
IC50 1 meas. best 4.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aryl hydrocarbon receptor CHEMBL3201 | EC50 | 8.8 | 8.8 | 1.6 | 2 |
| Aryl hydrocarbon receptor CHEMBL3201 | Ki | 7.06 | 7.06 | 88.0 | 1 |
| Aryl hydrocarbon receptor CHEMBL6099 | Ki | 7.06 | 7.06 | 88.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | IC50 | 4.49 | 4.49 | 32100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aryl hydrocarbon receptor | EC50 | = | 1.6 | nM | 8.8 | Agonist activity at AhR (unknown origin) transfected in human AZ-AHR reporter ce... | 35416668 |
| Aryl hydrocarbon receptor | EC50 | = | 1.6 | nM | 8.8 | Agonist activity at AhR (unknown origin) | 36274276 |
| Aryl hydrocarbon receptor | Ki | = | 88.0 | nM | 7.06 | Displacement of [3H]TCDD from mouse AhR expressed in mouse Hepa1c1c7 cells cytos... | 35416668 |
| Aryl hydrocarbon receptor | Ki | = | 88.0 | nM | 7.06 | Binding affinity to AhR (unknown origin) assessed as inhibition constant | 36274276 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 12000.0 | nM | 4.92 | Agonist activity at human PXR transfected in human LS180 cells cotransfected wit... | 35416668 |
| Nuclear receptor subfamily 1 group I member 2 | IC50 | = | 32100.0 | nM | 4.49 | Displacement of fluorescence labeled ligand from human PXR ligand binding domain... | 35416668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35416668 | 10.1021/acs.jmedchem.2c00208 | Aryl hydrocarbon receptor | 18 |
| 35416668 | 10.1021/acs.jmedchem.2c00208 | Mus musculus | 16 |
| 35416668 | 10.1021/acs.jmedchem.2c00208 | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 36274276 | 10.1016/j.ejmech.2022.114845 | Aryl hydrocarbon receptor | 2 |
| 35416668 | 10.1021/acs.jmedchem.2c00208 | Androgen receptor | 1 |
| 35416668 | 10.1021/acs.jmedchem.2c00208 | Glucocorticoid receptor | 1 |
| 35416668 | 10.1021/acs.jmedchem.2c00208 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine