Compound Detail
CHEMBL124039
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O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NC4CCC4)c3)c(Cl)c2)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL124039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLJGHOITDXIDEQ-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.3
MW (Da)
2.56
ALogP
8
HBA
3
HBD
143.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.95
Ki 1 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Thyroid hormone receptor beta CHEMBL1947 | IC50 | 8.95 | 8.95 | 1.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | Ki | = | 0.4 | nM | 9.4 | Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor | 12565933 |
| Thyroid hormone receptor beta | IC50 | = | 1.122 | nM | 8.95 | Inhibition of human thyroid hormone receptor beta 1 | 17524652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565933 | 10.1016/s0960-894x(02)00947-2 | Thyroid hormone receptor beta | 1 |
| 12565933 | 10.1016/s0960-894x(02)00947-2 | Thyroid hormone receptor | 1 |
| 17524652 | 10.1016/j.bmc.2007.05.016 | Thyroid hormone receptor beta | 1 |
Data from ChEMBL 36 via Core Engine