Compound Detail
CHEMBL147090
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Cc1sc(-c2ccncc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL147090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVBXTHUTCDVFTA-PMERELPUSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
6.47
ALogP
7
HBA
2
HBD
101.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.68
Ki 1 meas. best 9.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Ki | 9.06 | 9.06 | 0.9 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 8.68 | 8.4967 | 2.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | Ki | = | 0.871 | nM | 9.06 | Inhibition by 50% of in vitro binding to Peroxisome proliferator activated recep... | 9836621 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 2.089 | nM | 8.68 | Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate ... | 9836621 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 2.089 | nM | 8.68 | Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activit... | - |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 7.413 | nM | 8.13 | 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 | 3 |
| 9836621 | 10.1021/jm980413z | Peroxisome proliferator-activated receptor alpha | 2 |
| - | 10.1007/s00044-011-9818-7 | Peroxisome proliferator-activated receptor gamma | 1 |
| - | 10.1007/s00044-011-9818-7 | Peroxisome proliferator-activated receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine