Compound Detail
CHEMBL264527
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CCCCN(C)C(=O)CCCCCC/C=C\CCC(c1ccc(O)c(C(C)C)c1)c1c(C)cc(OCC(=O)O)cc1C
Basic Information
| ChEMBL ID | CHEMBL264527 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGCHTOCFDDIWOI-QBFSEMIESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
579.8
MW (Da)
8.66
ALogP
4
HBA
2
HBD
87.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor alpha CHEMBL1860 | Kd | 6.62 | 6.62 | 240.0 | 1 |
| Thyroid hormone receptor beta CHEMBL1947 | Kd | 6.14 | 6.14 | 720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor alpha | Kd | = | 240.0 | nM | 6.62 | Binding affinity towards thyroid hormone receptor (hTR alpha 1) | 11597408 |
| Thyroid hormone receptor beta | Kd | = | 720.0 | nM | 6.14 | Binding affinity towards thyroid hormone receptor (hTR beta 1) | 11597408 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11597408 | 10.1016/s0960-894x(01)00521-2 | Thyroid hormone receptor alpha | 1 |
| 11597408 | 10.1016/s0960-894x(01)00521-2 | Thyroid hormone receptor beta | 1 |
Data from ChEMBL 36 via Core Engine