Compound Detail
CHEMBL163228
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Basic Information
| ChEMBL ID | CHEMBL163228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPCRJQJRJFLQHV-INIZCTEOSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
539.2
MW (Da)
3.75
ALogP
7
HBA
4
HBD
138.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.32
Ki 2 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor alpha CHEMBL1860 | Ki | 8.06 | 8.06 | 8.7 | 1 |
| Thyroid hormone receptor beta CHEMBL3917 | IC50 | 7.32 | 6.66 | 48.0 | 2 |
| Thyroid hormone receptor beta CHEMBL1947 | Ki | 6.62 | 6.62 | 238.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor alpha | Ki | = | 8.72 | nM | 8.06 | Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 ... | 23276448 |
| Thyroid hormone receptor beta | IC50 | = | 48.0 | nM | 7.32 | In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine... | 7861417 |
| Thyroid hormone receptor beta | Ki | = | 238.0 | nM | 6.62 | Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 t... | 23276448 |
| Thyroid hormone receptor beta | IC50 | = | 1000.0 | nM | 6.0 | In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothy... | 7861417 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2913295 | 10.1021/jm00122a009 | Rattus norvegicus | 4 |
| 2913295 | 10.1021/jm00122a009 | Thyroid hormone receptor beta | 3 |
| 23276448 | 10.1016/j.bmc.2012.12.002 | Thyroid hormone receptor beta | 3 |
| 23276448 | 10.1016/j.bmc.2012.12.002 | Thyroid hormone receptor alpha | 3 |
| 7861417 | 10.1021/jm00004a015 | Thyroid hormone receptor beta | 2 |
| 2913295 | 10.1021/jm00122a009 | Unchecked | 1 |
| 23276448 | 10.1016/j.bmc.2012.12.002 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine