Compound Detail
CHEMBL124205
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CC1(C)C2CCC(NC(=O)c3cc(Oc4c(Cl)cc(-n5ncc(=O)[nH]c5=O)cc4Cl)ccc3O)C1C2
Basic Information
| ChEMBL ID | CHEMBL124205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLJGQKSFQGNOAP-UHFFFAOYSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
531.4
MW (Da)
4.28
ALogP
7
HBA
3
HBD
126.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.95
Ki 2 meas. best 10.4
EC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | Ki | 10.4 | 10.31 | 0.0 | 2 |
| Thyroid hormone receptor beta CHEMBL1947 | IC50 | 9.95 | 9.865 | 0.1 | 2 |
| Thyroid hormone receptor alpha CHEMBL1860 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | Ki | = | 0.04 | nM | 10.4 | Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor | 12565933 |
| Thyroid hormone receptor beta | Ki | = | 0.06 | nM | 10.22 | Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor | 12565933 |
| Thyroid hormone receptor beta | IC50 | = | 0.1122 | nM | 9.95 | Inhibition of human thyroid hormone receptor beta 1 | 17524652 |
| Thyroid hormone receptor beta | IC50 | = | 0.166 | nM | 9.78 | Inhibition of human thyroid hormone receptor beta 1 | 17524652 |
| Thyroid hormone receptor alpha | EC50 | = | 12.0 | nM | 7.92 | 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 | 2 |
| 17524652 | 10.1016/j.bmc.2007.05.016 | Thyroid hormone receptor beta | 2 |
| 12565933 | 10.1016/s0960-894x(02)00947-2 | Thyroid hormone receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine