Compound Detail
CHEMBL111953
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Basic Information
| ChEMBL ID | CHEMBL111953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSMJTCRIXMAXDP-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
5.59
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.43
EC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | Kd | 7.43 | 7.43 | 37.0 | 1 |
| Thyroid hormone receptor alpha CHEMBL1860 | Kd | 6.31 | 6.31 | 490.0 | 1 |
| Thyroid hormone receptor beta CHEMBL1947 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | Kd | = | 37.0 | nM | 7.43 | Binding affinity against human Thyroid hormone receptor beta 1 (hTRbeta1) using ... | 12109914 |
| Thyroid hormone receptor alpha | Kd | = | 490.0 | nM | 6.31 | Binding affinity against human Thyroid hormone receptor alpha-1 (hTRalpha1) usin... | 12109914 |
| Thyroid hormone receptor beta | EC50 | = | 500.0 | nM | 6.3 | Half-maximum activation of human Thyroid hormone receptor beta 1 (hTRbeta1) | 12109914 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12109914 | 10.1021/jm0201013 | Thyroid hormone receptor beta | 3 |
| 12109914 | 10.1021/jm0201013 | Thyroid hormone receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine