Compound Detail
CHEMBL594025
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Basic Information
| ChEMBL ID | CHEMBL594025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQXKNHQWCAXRDN-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
10
PK Parameters
13
Publications
0
Known Names
Molecular Properties
433.4
MW (Da)
3.77
ALogP
6
HBA
2
HBD
97.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.4
EC50 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Thyroid hormone receptor CHEMBL2111462 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| Thyroid hormone receptor alpha CHEMBL1860 | Ki | 8.52 | 8.52 | 3.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 51.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 149.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 29.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 15.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.6667 | hr | Rattus norvegicus |
| T1/2 | 0.75 | hr | Rattus norvegicus |
| T1/2 | 0.65 | hr | Homo sapiens |
| T1/2 | 1.983 | hr | Homo sapiens |
| T1/2 | 2.73 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | Ki | = | 0.4 | nM | 9.4 | Binding affinity to thyroid receptor beta | 19900809 |
| Thyroid hormone receptor | EC50 | = | 0.5 | nM | 9.3 | Binding affinity to thyroid hormone receptor in human HepG2 cells | 19900809 |
| Thyroid hormone receptor alpha | Ki | = | 3.0 | nM | 8.52 | Binding affinity to thyroid receptor alpha | 19900809 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19900809 | 10.1016/j.bmcl.2009.10.109 | Rattus norvegicus | 5 |
| 19900809 | 10.1016/j.bmcl.2009.10.109 | Mus musculus | 4 |
| 19900809 | 10.1016/j.bmcl.2009.10.109 | Skin | 4 |
| 19900809 | 10.1016/j.bmcl.2009.10.109 | Macaca arctoides | 4 |
| 19900809 | 10.1016/j.bmcl.2009.10.109 | Liver microsomes | 2 |
| 19900809 | 10.1016/j.bmcl.2009.10.109 | Hepatocyte | 2 |
| 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 | Thyroid hormone receptor | 1 |
| 19900809 | 10.1016/j.bmcl.2009.10.109 | Homo sapiens | 1 |
| 19900809 | 10.1016/j.bmcl.2009.10.109 | Blood | 1 |
| 19900809 | 10.1016/j.bmcl.2009.10.109 | NIH3T3 | 1 |
| 19900809 | 10.1016/j.bmcl.2009.10.109 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine