Compound Detail
CHEMBL4637025
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Basic Information
| ChEMBL ID | CHEMBL4637025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTERKZCXUGODHD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
700.8
MW (Da)
5.39
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.42
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyroid hormone receptor beta CHEMBL1947 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
| Thyroid hormone receptor alpha CHEMBL1860 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 4534.62 | nM | Mus musculus |
| T1/2 | 19.4 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyroid hormone receptor beta | EC50 | = | 19.0 | nM | 7.72 | Agonist activity at THRbeta (unknown origin) incubated for 14 to 16 hrs by dual ... | 32356658 |
| Thyroid hormone receptor alpha | EC50 | = | 30.0 | nM | 7.52 | Agonist activity at THRalpha (unknown origin) incubated for 14 to 16 hrs by dual... | 32356658 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 300.0 | nM | 6.52 | Agonist activity at recombinant human pFA-CMV fused PPARgamma expressed in HEK29... | 32356658 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32356658 | 10.1021/acs.jmedchem.9b02150 | Peroxisome proliferator-activated receptor gamma | 8 |
| 32356658 | 10.1021/acs.jmedchem.9b02150 | ADMET | 5 |
| 32356658 | 10.1021/acs.jmedchem.9b02150 | Thyroid hormone receptor alpha | 2 |
| 32356658 | 10.1021/acs.jmedchem.9b02150 | Thyroid hormone receptor beta | 2 |
Data from ChEMBL 36 via Core Engine