Compound Detail
CHEMBL2282517
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Cc1sc(-c2ccccc2)nc1CCOc1ccc(C[C@@](O)(C(=O)O)c2ccccc2C(=O)c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL2282517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHTGTWNPDQEAJY-UMSFTDKQSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
6.49
ALogP
6
HBA
2
HBD
96.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 10.0 | 10.0 | 0.1 | 2 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 5.98 | 5.98 | 1047.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 0.1 | nM | 10.0 | Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... | - |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 0.1 | nM | 10.0 | Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... | - |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 1047.13 | nM | 5.98 | Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... | - |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 1047.0 | nM | 5.98 | Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-012-0003-4 | Peroxisome proliferator-activated receptor gamma | 2 |
| - | 10.1007/s00044-012-0003-4 | Peroxisome proliferator-activated receptor alpha | 2 |
| - | 10.1007/s00044-012-0003-4 | PPAR alpha/gamma | 1 |
Data from ChEMBL 36 via Core Engine