Compound Detail
CHEMBL193198
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Basic Information
| ChEMBL ID | CHEMBL193198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFUQJKKBXJZCRY-UHFFFAOYSA-N |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
472.2
MW (Da)
6.65
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.04
Ki 1 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | IC50 | 6.04 | 5.8675 | 910.0 | 4 |
| Thyroid hormone receptor alpha CHEMBL1860 | IC50 | 5.96 | 5.8533 | 1100.0 | 3 |
| Thyroid hormone receptor CHEMBL2111462 | Ki | 5.86 | 5.86 | 1380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | IC50 | = | 910.0 | nM | 6.04 | Inhibitory activity against human Thyroid hormone receptor beta | 15857115 |
| Thyroid hormone receptor beta | IC50 | = | 910.0 | nM | 6.04 | Binding affinity to human TRbeta1 | 17154490 |
| Thyroid hormone receptor beta | IC50 | = | 912.01 | nM | 6.04 | Inhibition of human thyroid hormone receptor beta 1 | 17524652 |
| Thyroid hormone receptor alpha | IC50 | = | 1100.0 | nM | 5.96 | Inhibitory activity against human TRAFalpha | 15857115 |
| Thyroid hormone receptor | Ki | = | 1380.0 | nM | 5.86 | Binding affinity for human Thyroid hormone receptor | 15857115 |
| Thyroid hormone receptor alpha | IC50 | = | 1600.0 | nM | 5.8 | Inhibitory activity against human Thyroid hormone receptor alpha | 15857115 |
| Thyroid hormone receptor alpha | IC50 | = | 1600.0 | nM | 5.8 | Binding affinity to human TRalpha1 | 17154490 |
| Thyroid hormone receptor beta | IC50 | = | 4500.0 | nM | 5.35 | Inhibitory activity against human TRAFbeta | 15857115 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15857115 | 10.1021/jm050004k | Thyroid hormone receptor alpha | 2 |
| 15857115 | 10.1021/jm050004k | Thyroid hormone receptor beta | 2 |
| 15857115 | 10.1021/jm050004k | Thyroid hormone receptor | 1 |
| 17154490 | 10.1021/jm060521i | Thyroid hormone receptor alpha | 1 |
| 17154490 | 10.1021/jm060521i | Thyroid hormone receptor beta | 1 |
| 17154490 | 10.1021/jm060521i | Thyroid hormone receptor | 1 |
| 17524652 | 10.1016/j.bmc.2007.05.016 | Thyroid hormone receptor beta | 1 |
Data from ChEMBL 36 via Core Engine