Compound Detail
CHEMBL5279191
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CC(C)n1c(=O)ccc2c1ccn2-c1c(Cl)cc(-n2nc(C#N)c(=O)[nH]c2=O)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL5279191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEKKJDQFDVJLTR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
21
PK Parameters
5
Publications
0
Known Names
Molecular Properties
457.3
MW (Da)
2.79
ALogP
8
HBA
1
HBD
118.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| Thyroid hormone receptor alpha CHEMBL1860 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 37536.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 12081.0 | ng.hr.mL-1 | Mus musculus |
| AUClast | 1124265.0 | hr.ng/g | Mus musculus |
| CL | 11.7 | mL.min-1.g-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 7.7 | mL.min-1.g-1 | Mus musculus |
| CL | 12.1 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 8.0 | mL.min-1.g-1 | Macaca mulatta |
| Cmax | 6188.77 | nM | Mus musculus |
| Cmax | 2635.15 | nM | Mus musculus |
| Cmax | 98967.0 | ng/g | Mus musculus |
| T1/2 | 8.7 | hr | Mus musculus |
| T1/2 | 2.983 | hr | Homo sapiens |
| T1/2 | 3.483 | hr | Rattus norvegicus |
| T1/2 | 4.55 | hr | Mus musculus |
| T1/2 | 0.25 | hr | Canis lupus familiaris |
| T1/2 | 4.383 | hr | Macaca mulatta |
| T1/2 | 4.4 | hr | Mus musculus |
| Tmax | 8.0 | hr | Mus musculus |
| Tmax | 6.0 | hr | Mus musculus |
| Tmax | 4.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | EC50 | = | 30.0 | nM | 7.52 | Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with ... | 36799411 |
| Thyroid hormone receptor alpha | EC50 | = | 220.0 | nM | 6.66 | Agonist activity at human THRalpha transfected in Huh7 cells co-transfected with... | 36799411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36799411 | 10.1021/acs.jmedchem.2c01669 | ADMET | 32 |
| 36799411 | 10.1021/acs.jmedchem.2c01669 | Mus musculus | 7 |
| 36799411 | 10.1021/acs.jmedchem.2c01669 | Thyroid hormone receptor alpha | 1 |
| 36799411 | 10.1021/acs.jmedchem.2c01669 | Thyroid hormone receptor beta | 1 |
| 36799411 | 10.1021/acs.jmedchem.2c01669 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine