Compound Detail
CHEMBL430970
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CCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL430970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBIOHEUFDWLGGW-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
553.7
MW (Da)
7.97
ALogP
6
HBA
1
HBD
73.9
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.7
IC50 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.7 | 7.7 | 20.0 | 2 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 387.58 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.8 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 6.0 | % | Rattus norvegicus |
| T1/2 | 2.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 20.0 | nM | 7.7 | In vitro agonist activity tested for transactivation in human PPAR gamma-Gal4 ch... | 12729668 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 20.0 | nM | 7.7 | Transactivation activity at Homo sapiens (human) PPARgamma | - |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 130.0 | nM | 6.89 | 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 | Rattus norvegicus | 4 |
| 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