Compound Detail
CHEMBL149677
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O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOc2ccc(Br)cc2)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL149677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRFLBDUMTMBRKG-NDEPHWFRSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
560.4
MW (Da)
6.25
ALogP
5
HBA
2
HBD
84.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.57
Ki 2 meas. best 7.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Ki | 7.71 | 7.425 | 19.5 | 2 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.57 | 6.455 | 269.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | Ki | = | 19.5 | nM | 7.71 | Inhibition by 50% of in vitro binding to Peroxisome proliferator activated recep... | 9836621 |
| Peroxisome proliferator-activated receptor gamma | Ki | = | 72.44 | nM | 7.14 | Inhibition by 50% of in vitro binding to Peroxisome proliferator activated recep... | 9836621 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 269.15 | nM | 6.57 | Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate ... | 9836621 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 457.09 | nM | 6.34 | Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using l... | 9836621 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9836621 | 10.1021/jm980413z | Peroxisome proliferator-activated receptor gamma | 4 |
| 9836621 | 10.1021/jm980413z | Peroxisome proliferator-activated receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine