Compound Detail
CHEMBL5598543
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COCc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL5598543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMFUMKJUCACHRH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
454.3
MW (Da)
2.37
ALogP
8
HBA
2
HBD
132.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | EC50 | 6.04 | 6.04 | 920.0 | 1 |
| Thyroid hormone receptor alpha CHEMBL1860 | EC50 | 5.63 | 5.63 | 2320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | EC50 | = | 920.0 | nM | 6.04 | Agonist activity at full length GST-tagged human THR-beta LBD incubated for 1 hr... | 39221768 |
| Thyroid hormone receptor alpha | EC50 | = | 2320.0 | nM | 5.63 | Agonist activity at full length GST-tagged human THR-alpha LBD incubated for 1 h... | 39221768 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39221768 | 10.1021/acs.jmedchem.4c01029 | Thyroid hormone receptor alpha | 2 |
| 39221768 | 10.1021/acs.jmedchem.4c01029 | Thyroid hormone receptor beta | 2 |
| 39221768 | 10.1021/acs.jmedchem.4c01029 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine