Compound Detail
CHEMBL596350
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O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCc2ccccc2C1
Basic Information
| ChEMBL ID | CHEMBL596350 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQOQTSKXKNWJJY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
525.4
MW (Da)
3.92
ALogP
7
HBA
2
HBD
117.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Thyroid hormone receptor alpha CHEMBL1860 | Ki | 6.9 | 6.9 | 126.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | Ki | = | 2.0 | nM | 8.7 | Binding affinity to thyroid receptor beta | 19900809 |
| Thyroid hormone receptor alpha | Ki | = | 126.0 | nM | 6.9 | Binding affinity to thyroid receptor alpha | 19900809 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19900809 | 10.1016/j.bmcl.2009.10.109 | Thyroid hormone receptor beta | 1 |
| 19900809 | 10.1016/j.bmcl.2009.10.109 | Thyroid hormone receptor alpha | 1 |
| 19900809 | 10.1016/j.bmcl.2009.10.109 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine