Compound Detail
CHEMBL5173831
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COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cccc(C)c4)cc3C)cc12
Basic Information
| ChEMBL ID | CHEMBL5173831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXIPXHVKKFYVCB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
4.71
ALogP
7
HBA
3
HBD
135.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | EC50 | 7.16 | 7.16 | 69.1 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.28 | 5.28 | 5277.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | EC50 | = | 69.1 | nM | 7.16 | Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escheri... | 35507418 |
| Unchecked | EC50 | = | 5277.0 | nM | 5.28 | Agonist activity at human TRbeta H435 mutant expressed in Escherichia coli BL21 ... | 35507418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35507418 | 10.1021/acs.jmedchem.2c00144 | Thyroid hormone receptor alpha | 2 |
| 35507418 | 10.1021/acs.jmedchem.2c00144 | Thyroid hormone receptor beta | 2 |
| 35507418 | 10.1021/acs.jmedchem.2c00144 | Egl nine homolog 1 | 2 |
| 35507418 | 10.1021/acs.jmedchem.2c00144 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine