Compound Detail
CHEMBL112087
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Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(-c2ccc([N+](=O)[O-])cc2)c(O)c(C(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL112087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBZAEAFSLYJVGD-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
5.76
ALogP
5
HBA
2
HBD
109.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 7.46
IC50 2 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | Kd | 7.46 | 7.46 | 35.0 | 2 |
| Thyroid hormone receptor alpha CHEMBL1860 | Kd | 6.7 | 6.7 | 200.0 | 2 |
| Thyroid hormone receptor beta CHEMBL1947 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| Thyroid hormone receptor alpha CHEMBL1860 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | Kd | = | 35.0 | nM | 7.46 | Binding affinity against human Thyroid hormone receptor beta 1 (hTRbeta1) using ... | 12109914 |
| Thyroid hormone receptor beta | Kd | = | 35.0 | nM | 7.46 | Antagonist activity at human TRbeta1 | 22512468 |
| Thyroid hormone receptor alpha | Kd | = | 200.0 | nM | 6.7 | Binding affinity against human Thyroid hormone receptor alpha-1 (hTRalpha1) usin... | 12109914 |
| Thyroid hormone receptor alpha | Kd | = | 200.0 | nM | 6.7 | Antagonist activity at human TRalpha1 | 22512468 |
| Thyroid hormone receptor beta | IC50 | = | 680.0 | nM | 6.17 | Half-maximum activation of human Thyroid hormone receptor beta 1 (hTRbeta1) | 12109914 |
| Thyroid hormone receptor alpha | IC50 | = | 5000.0 | nM | 5.3 | Half-maximum activation of human Thyroid hormone receptor alpha-1 (hTRalpha1) | 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 | 3 |
| 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