Compound Detail
CHEMBL235788
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Basic Information
| ChEMBL ID | CHEMBL235788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQDDKKYHCKRAHR-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
389.2
MW (Da)
5.79
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.58
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.54
EC50 2 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | EC50 | 8.54 | 8.54 | 2.9 | 1 |
| Thyroid hormone receptor beta CHEMBL1947 | IC50 | 8.54 | 8.54 | 2.9 | 2 |
| Thyroid hormone receptor alpha CHEMBL1860 | IC50 | 6.89 | 6.89 | 128.8 | 1 |
| Thyroid hormone receptor alpha CHEMBL1860 | EC50 | 6.82 | 6.82 | 152.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | EC50 | = | 2.9 | nM | 8.54 | Binding affinity to TRbeta1 | 22512468 |
| Thyroid hormone receptor beta | IC50 | = | 2.884 | nM | 8.54 | Inhibition of human thyroid hormone receptor beta 1 | 17524652 |
| Thyroid hormone receptor beta | IC50 | = | 2.884 | nM | 8.54 | Inhibition of thyroid hormone receptor beta | 17467994 |
| Thyroid hormone receptor alpha | IC50 | = | 128.82 | nM | 6.89 | Inhibition of thyroid hormone receptor alpha | 17467994 |
| Thyroid hormone receptor alpha | EC50 | = | 152.0 | nM | 6.82 | Binding affinity to TRalpha1 | 22512468 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17524652 | 10.1016/j.bmc.2007.05.016 | Thyroid hormone receptor beta | 1 |
| 17467994 | 10.1016/j.bmc.2007.04.015 | Thyroid hormone receptor alpha | 1 |
| 17467994 | 10.1016/j.bmc.2007.04.015 | Thyroid hormone receptor beta | 1 |
| 22512468 | 10.1021/jm2004706 | Unchecked | 1 |
| 22512468 | 10.1021/jm2004706 | Thyroid hormone receptor beta | 1 |
| 22512468 | 10.1021/jm2004706 | Thyroid hormone receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine