Compound Detail
CHEMBL4782668
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Basic Information
| ChEMBL ID | CHEMBL4782668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFIWVDVCNWOMQV-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
440.2
MW (Da)
2.93
ALogP
8
HBA
2
HBD
132.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | EC50 | 7.57 | 7.45 | 27.1 | 2 |
| Unchecked CHEMBL612545 | EC50 | 7.05 | 6.45 | 90.0 | 2 |
| Thyroid hormone receptor alpha CHEMBL1860 | EC50 | 6.5 | 6.38 | 314.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 17200.0 | ng.hr.mL-1 | Mus musculus |
| CL | 13.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 24.0 | % | Rattus norvegicus |
| MRT | 1.8 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | EC50 | = | 27.1 | nM | 7.57 | Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid... | - |
| Thyroid hormone receptor beta | EC50 | = | 46.6 | nM | 7.33 | Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid... | - |
| Unchecked | EC50 | = | 90.0 | nM | 7.05 | Agonist activity at recombinant hexa-His-tagged THRbeta LBD (148 to 410 residues... | 32768645 |
| Thyroid hormone receptor alpha | EC50 | = | 314.0 | nM | 6.5 | Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid... | - |
| Thyroid hormone receptor alpha | EC50 | = | 549.0 | nM | 6.26 | Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid... | - |
| Unchecked | EC50 | = | 1400.0 | nM | 5.85 | Agonist activity at recombinant hexa-His-tagged THRalpha LBD (202 to 461 residue... | 32768645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32768645 | 10.1016/j.bmcl.2020.127465 | ADMET | 6 |
| 32768645 | 10.1016/j.bmcl.2020.127465 | Unchecked | 5 |
| 32768645 | 10.1016/j.bmcl.2020.127465 | Mus musculus | 2 |
| 32768645 | 10.1016/j.bmcl.2020.127465 | No relevant target | 1 |
| 32768645 | 10.1016/j.bmcl.2020.127465 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine