Compound Detail
CHEMBL5204936
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Basic Information
| ChEMBL ID | CHEMBL5204936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGSIQFITHSRNIR-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
407.8
MW (Da)
4.54
ALogP
6
HBA
1
HBD
103.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.49
EC50 1 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 9.49 | 9.49 | 0.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 8.36 | 8.36 | 4.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.17 | mL.min-1.kg-1 | Homo sapiens |
| CL | 68.33 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 0.32 | nM | 9.49 | Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as ... | 36270630 |
| Unchecked | IC50 | = | 2.8 | nM | 8.55 | Antiproliferative activity against human UM-UC-9 cells measured after 7 days by ... | 36270630 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 4.4 | nM | 8.36 | Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitme... | 36270630 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36270630 | 10.1021/acs.jmedchem.2c01379 | ADMET | 12 |
| 36270630 | 10.1021/acs.jmedchem.2c01379 | Peroxisome proliferator-activated receptor gamma | 4 |
| 36270630 | 10.1021/acs.jmedchem.2c01379 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine