Compound Detail
CHEMBL54097
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Basic Information
| ChEMBL ID | CHEMBL54097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFPCSSYOIZOXRC-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
6.61
ALogP
6
HBA
1
HBD
73.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.0
IC50 2 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.0 | 7.0 | 100.0 | 2 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 100.0 | nM | 7.0 | In vitro agonist activity tested for transactivation in human PPAR gamma-Gal4 ch... | 12729668 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 100.0 | nM | 7.0 | Transactivation activity at Homo sapiens (human) PPARgamma | - |
| Peroxisome proliferator-activated receptor delta | IC50 | = | 6000.0 | nM | 5.22 | In vitro binding affinity against human PPAR delta (peroxisome proliferator-acti... | 12729668 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 6700.0 | nM | 5.17 | In vitro binding affinity against human PPAR gamma (peroxisome proliferator-acti... | 12729668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12729668 | 10.1016/s0960-894x(03)00257-9 | Peroxisome proliferator-activated receptor alpha | 2 |
| 12729668 | 10.1016/s0960-894x(03)00257-9 | Peroxisome proliferator-activated receptor delta | 2 |
| 12729668 | 10.1016/s0960-894x(03)00257-9 | Peroxisome proliferator-activated receptor gamma | 2 |
| - | 10.1007/s00044-010-9428-9 | Peroxisome proliferator-activated receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine