Compound Detail
CHEMBL125946
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4C5CCC4CC4(CCCO4)C5)c3)c(Cl)c2)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL125946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHJHCOACTCIKNP-UHFFFAOYSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
595.5
MW (Da)
3.59
ALogP
9
HBA
2
HBD
143.8
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.21
IC50 1 meas. best 9.11
Ki 1 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | Ki | 9.55 | 9.55 | 0.3 | 1 |
| Thyroid hormone receptor beta CHEMBL1947 | IC50 | 9.11 | 9.11 | 0.8 | 1 |
| Thyroid hormone receptor beta CHEMBL1947 | EC50 | 7.21 | 7.21 | 62.0 | 1 |
| Thyroid hormone receptor alpha CHEMBL1860 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | Ki | = | 0.28 | nM | 9.55 | Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor | 12565933 |
| Thyroid hormone receptor beta | IC50 | = | 0.7762 | nM | 9.11 | Inhibition of human thyroid hormone receptor beta 1 | 17524652 |
| Thyroid hormone receptor beta | EC50 | = | 62.0 | nM | 7.21 | Effective concentration binding towards TR-beta-1 in E25B2 cells (agonistic acti... | 12565933 |
| Thyroid hormone receptor alpha | EC50 | = | 1500.0 | nM | 5.82 | Effective concentration binding towards TRalpha in E25B2 cells (agonistic activi... | 12565933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565933 | 10.1016/s0960-894x(02)00947-2 | Thyroid hormone receptor beta | 2 |
| 12565933 | 10.1016/s0960-894x(02)00947-2 | Thyroid hormone receptor | 1 |
| 12565933 | 10.1016/s0960-894x(02)00947-2 | Thyroid hormone receptor alpha | 1 |
| 17524652 | 10.1016/j.bmc.2007.05.016 | Thyroid hormone receptor beta | 1 |
Data from ChEMBL 36 via Core Engine