Compound Detail
CHEMBL5597989
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CC(C)c1cc(Oc2c(Cl)cc(-n3nc(CC#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL5597989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZWODHZZYHEPCB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.2
MW (Da)
2.29
ALogP
8
HBA
2
HBD
146.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | EC50 | 6.13 | 6.13 | 738.0 | 1 |
| Thyroid hormone receptor alpha CHEMBL1860 | EC50 | 5.66 | 5.66 | 2209.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | EC50 | = | 738.0 | nM | 6.13 | Agonist activity at full length GST-tagged human THR-beta LBD incubated for 1 hr... | 39221768 |
| Thyroid hormone receptor alpha | EC50 | = | 2209.0 | nM | 5.66 | 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