Compound Detail
CHEMBL109279
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Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(C#Cc2ccc([N+](=O)[O-])cc2)c(O)c(C(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL109279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXMROOKFPWGDGF-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
5.49
ALogP
5
HBA
2
HBD
109.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.43
Kd 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | Kd | 7.7 | 7.7 | 20.0 | 1 |
| Thyroid hormone receptor alpha CHEMBL1860 | Kd | 7.03 | 7.03 | 93.0 | 1 |
| Thyroid hormone receptor beta CHEMBL1947 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| Thyroid hormone receptor alpha CHEMBL1860 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11.9 | ng/g.hr | Mus musculus |
| AUC | 756.9 | ng/g.hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | Kd | = | 20.0 | nM | 7.7 | Binding affinity against human Thyroid hormone receptor beta 1 (hTRbeta1) using ... | 12109914 |
| Thyroid hormone receptor alpha | Kd | = | 93.0 | nM | 7.03 | Binding affinity against human Thyroid hormone receptor alpha-1 (hTRalpha1) usin... | 12109914 |
| Thyroid hormone receptor beta | IC50 | = | 370.0 | nM | 6.43 | Half-maximum activation of human Thyroid hormone receptor beta 1 (hTRbeta1) | 12109914 |
| Thyroid hormone receptor alpha | IC50 | = | 950.0 | nM | 6.02 | 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 |
| 32787092 | 10.1021/acs.jmedchem.0c00868 | ADMET | 3 |
Data from ChEMBL 36 via Core Engine