Compound Detail
CHEMBL5596442
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C#Cc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL5596442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCIHRHXQTADCLN-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
434.2
MW (Da)
2.21
ALogP
7
HBA
2
HBD
122.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| Thyroid hormone receptor beta CHEMBL1947 | EC50 | 7.72 | 7.495 | 19.0 | 2 |
| Thyroid hormone receptor alpha CHEMBL1860 | EC50 | 7.1 | 6.93 | 79.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 71.0 | hr | Mus musculus |
| T1/2 | 86.0 | hr | Rattus norvegicus |
| T1/2 | 103.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 4.0 | nM | 8.4 | Effect on CPT1A gene expression in human Huh-7 cells measured for 24 hrs | 39221768 |
| Thyroid hormone receptor beta | EC50 | = | 19.0 | nM | 7.72 | Agonist activity at full length GST-tagged human THR-beta LBD incubated for 1 hr... | 39221768 |
| Thyroid hormone receptor beta | EC50 | = | 54.0 | nM | 7.27 | Agonist activity at THR-beta in HEK293T cells incubated for 18 to 24 hrs by EnSp... | 39221768 |
| Thyroid hormone receptor alpha | EC50 | = | 79.0 | nM | 7.1 | Agonist activity at full length GST-tagged human THR-alpha LBD incubated for 1 h... | 39221768 |
| Thyroid hormone receptor alpha | EC50 | = | 175.0 | nM | 6.76 | Agonist activity at THR-alpha in HEK293T cells incubated for 18 to 24 hrs by EnS... | 39221768 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39221768 | 10.1021/acs.jmedchem.4c01029 | ADMET | 7 |
| 39221768 | 10.1021/acs.jmedchem.4c01029 | Thyroid hormone receptor alpha | 4 |
| 39221768 | 10.1021/acs.jmedchem.4c01029 | Thyroid hormone receptor beta | 4 |
| 39221768 | 10.1021/acs.jmedchem.4c01029 | Unchecked | 3 |
| 39221768 | 10.1021/acs.jmedchem.4c01029 | Cytochrome P450 2C8 | 1 |
| 39221768 | 10.1021/acs.jmedchem.4c01029 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine