Compound Detail
CHEMBL5200322
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COc1cc(F)cc(C(=O)c2cc(C)c(Oc3ccc4c(O)c(C(=O)NCC(=O)O)nc(OC)c4c3)c(C)c2)c1
Basic Information
| ChEMBL ID | CHEMBL5200322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRBPLLHXFFMVKV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
14
PK Parameters
19
Publications
0
Known Names
Molecular Properties
548.5
MW (Da)
4.55
ALogP
8
HBA
3
HBD
144.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | EC50 | 7.68 | 7.68 | 21.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.87 | 5.87 | 1344.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6830.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 10920.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 14.49 | mL.min-1.kg-1 | Homo sapiens |
| CL | 45.48 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.83 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2643.48 | nM | Rattus norvegicus |
| Cmax | 15405.09 | nM | Rattus norvegicus |
| F | 57.33 | % | Rattus norvegicus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 2.58 | hr | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| Tmax | 1.33 | hr | Rattus norvegicus |
| Tmax | 0.08 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | EC50 | = | 21.0 | nM | 7.68 | Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escheri... | 35507418 |
| Unchecked | EC50 | = | 1344.0 | nM | 5.87 | Agonist activity at human TRbeta H435 mutant expressed in Escherichia coli BL21 ... | 35507418 |
Literature References
Data from ChEMBL 36 via Core Engine