Compound Detail
CHEMBL338602
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O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CC2CCC1C2
Basic Information
| ChEMBL ID | CHEMBL338602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVQXXGAXPNKSFA-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
489.3
MW (Da)
3.35
ALogP
7
HBA
2
HBD
117.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | Ki | 9.8 | 9.4867 | 0.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | Ki | = | 0.16 | nM | 9.8 | Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor | 12565933 |
| Thyroid hormone receptor beta | Ki | = | 0.37 | nM | 9.43 | Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor | 12565933 |
| Thyroid hormone receptor beta | Ki | = | 0.59 | nM | 9.23 | Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor | 12565933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565933 | 10.1016/s0960-894x(02)00947-2 | Thyroid hormone receptor beta | 3 |
| 12565933 | 10.1016/s0960-894x(02)00947-2 | Thyroid hormone receptor | 3 |
Data from ChEMBL 36 via Core Engine