Compound Detail
CHEMBL446629
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Cn1cc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL446629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPHKLMUBLYSWHJ-PMERELPUSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
6.05
ALogP
6
HBA
2
HBD
93.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.19
Ki 2 meas. best 9.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Ki | 9.16 | 9.16 | 0.7 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 8.19 | 8.11 | 6.5 | 2 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | Ki | 6.86 | 6.86 | 138.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | Ki | = | 0.6918 | nM | 9.16 | Inhibition by 50% of in vitro binding to Peroxisome proliferator activated recep... | 9836621 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 6.457 | nM | 8.19 | Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using l... | 9836621 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 9.333 | nM | 8.03 | Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate ... | 9836621 |
| Peroxisome proliferator-activated receptor alpha | Ki | = | 138.04 | nM | 6.86 | Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activa... | 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 |
| 9836621 | 10.1021/jm980413z | ADMET | 2 |
Data from ChEMBL 36 via Core Engine