Compound Detail
CHEMBL356707
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Cc1sc(NCCCN(C)C)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL356707 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYXWXGMETORNHJ-PMERELPUSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
586.8
MW (Da)
5.78
ALogP
8
HBA
3
HBD
103.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.14
Ki 1 meas. best 7.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Ki | 7.91 | 7.91 | 12.3 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.14 | 5.83 | 724.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | Ki | = | 12.3 | nM | 7.91 | Inhibition by 50% of in vitro binding to Peroxisome proliferator activated recep... | 9836621 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 724.44 | nM | 6.14 | Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using l... | 9836621 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 3019.95 | nM | 5.52 | Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate ... | 9836621 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9836621 | 10.1021/jm980413z | Peroxisome proliferator-activated receptor gamma | 3 |
| 9836621 | 10.1021/jm980413z | Peroxisome proliferator-activated receptor alpha | 2 |
Data from ChEMBL 36 via Core Engine