Compound Detail
CHEMBL471488
MB07344 Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL471488 |
| Name | MB07344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVXLLCKJKRYATC-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
21
PK Parameters
12
Publications
2
Known Names
Molecular Properties
364.4
MW (Da)
4.24
ALogP
3
HBA
3
HBD
87.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Achiral |
Activity Summary
Ki 4 meas. best 8.66
EC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | Ki | 8.66 | 8.595 | 2.2 | 2 |
| Unchecked CHEMBL612545 | EC50 | 8.22 | 8.055 | 6.0 | 2 |
| Thyroid hormone receptor alpha CHEMBL1860 | Ki | 7.45 | 7.45 | 35.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 16600.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 340.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 135.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 48100.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 35100.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 4.667 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 110873.26 | nM | Rattus norvegicus |
| Cmax | 1.77 | nM | Rattus norvegicus |
| Cmax | 246.99 | nM | Rattus norvegicus |
| Cmax | 49.4 | nM | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
| T1/2 | 1.27 | hr | Rattus norvegicus |
| T1/2 | 8.82 | hr | Rattus norvegicus |
| T1/2 | 9.25 | hr | Rattus norvegicus |
| T1/2 | 10.2 | hr | Canis lupus familiaris |
| T1/2 | 6.5 | hr | Macaca fascicularis |
| T1/2 | 9.3 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
| Tmax | 0.6 | hr | Rattus norvegicus |
| Tmax | 3.6 | hr | Rattus norvegicus |
| Vd | 0.39 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | Ki | = | 2.17 | nM | 8.66 | Displacement of [125I]T3 from recombinant thyroid hormone receptor beta expresse... | 17878314 |
| Thyroid hormone receptor beta | Ki | = | 2.95 | nM | 8.53 | Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TR... | 18975928 |
| Unchecked | EC50 | = | 6.0 | nM | 8.22 | Agonist activity at recombinant hexa-His-tagged THRbeta LBD (148 to 410 residues... | 32768645 |
| Unchecked | EC50 | = | 13.0 | nM | 7.89 | Agonist activity at recombinant hexa-His-tagged THRalpha LBD (202 to 461 residue... | 32768645 |
| Thyroid hormone receptor alpha | Ki | = | 35.2 | nM | 7.45 | Displacement of [125I]T3 from recombinant thyroid hormone receptor alpha express... | 17878314 |
| Thyroid hormone receptor alpha | Ki | = | 35.2 | nM | 7.45 | Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombina... | 18975928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17878314 | 10.1073/pnas.0702759104 | Rattus norvegicus | 16 |
| 17878314 | 10.1073/pnas.0702759104 | ADMET | 4 |
| 24712661 | 10.1021/jm4019299 | Homo sapiens | 4 |
| 18975928 | 10.1021/jm800824d | Rattus norvegicus | 3 |
| 32768645 | 10.1016/j.bmcl.2020.127465 | Unchecked | 3 |
| 32768645 | 10.1016/j.bmcl.2020.127465 | ADMET | 3 |
| 17878314 | 10.1073/pnas.0702759104 | Hepatocyte | 2 |
| 17878314 | 10.1073/pnas.0702759104 | Thyroid hormone receptor alpha | 1 |
| 17878314 | 10.1073/pnas.0702759104 | Thyroid hormone receptor beta | 1 |
| 17878314 | 10.1073/pnas.0702759104 | Unchecked | 1 |
| 18975928 | 10.1021/jm800824d | Thyroid hormone receptor alpha | 1 |
| 18975928 | 10.1021/jm800824d | Thyroid hormone receptor beta | 1 |
Data from ChEMBL 36 via Core Engine