Compound Detail
CHEMBL53688
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CCCc1cc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL53688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXPMRWMAUGDZCC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
570.7
MW (Da)
5.67
ALogP
8
HBA
2
HBD
120.0
PSA (Ų)
0.25
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 2000.0 | nM | 5.7 | 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 | 1 |
| 12729668 | 10.1016/s0960-894x(03)00257-9 | Peroxisome proliferator-activated receptor delta | 1 |
| 12729668 | 10.1016/s0960-894x(03)00257-9 | Peroxisome proliferator-activated receptor gamma | 1 |
| - | 10.1007/s00044-010-9428-9 | Peroxisome proliferator-activated receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine