Compound Detail
CHEMBL125242
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Basic Information
| ChEMBL ID | CHEMBL125242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQTUYIZQBZEKGQ-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
477.3
MW (Da)
3.35
ALogP
7
HBA
2
HBD
117.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.2
IC50 2 meas. best 8.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | Ki | 9.2 | 9.1 | 0.6 | 2 |
| Thyroid hormone receptor beta CHEMBL1947 | IC50 | 8.76 | 8.52 | 1.7 | 2 |
| Thyroid hormone receptor alpha CHEMBL1860 | Ki | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | Ki | = | 0.63 | nM | 9.2 | Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor | 12565933 |
| Thyroid hormone receptor beta | Ki | = | 1.0 | nM | 9.0 | Binding affinity to thyroid receptor beta | 19900809 |
| Thyroid hormone receptor beta | IC50 | = | 1.738 | nM | 8.76 | Inhibition of human thyroid hormone receptor beta 1 | 17524652 |
| Thyroid hormone receptor beta | IC50 | = | 5.248 | nM | 8.28 | Inhibition of human thyroid hormone receptor beta 1 | 17524652 |
| Thyroid hormone receptor alpha | Ki | = | 20.0 | nM | 7.7 | Binding affinity to thyroid receptor alpha | 19900809 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17524652 | 10.1016/j.bmc.2007.05.016 | Thyroid hormone receptor beta | 2 |
| 12565933 | 10.1016/s0960-894x(02)00947-2 | Thyroid hormone receptor beta | 1 |
| 12565933 | 10.1016/s0960-894x(02)00947-2 | Thyroid hormone receptor | 1 |
| 19900809 | 10.1016/j.bmcl.2009.10.109 | Thyroid hormone receptor beta | 1 |
| 19900809 | 10.1016/j.bmcl.2009.10.109 | Thyroid hormone receptor alpha | 1 |
| 19900809 | 10.1016/j.bmcl.2009.10.109 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine