Compound Detail
CHEMBL146231
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Cc1sc(N2CCNCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL146231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZIMKCMTLPLEJK-LJAQVGFWSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
570.7
MW (Da)
4.82
ALogP
8
HBA
3
HBD
103.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.93
Ki 1 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.93 | 6.7 | 117.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | Ki | = | 4.365 | nM | 8.36 | Inhibition by 50% of in vitro binding to Peroxisome proliferator activated recep... | 9836621 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 117.49 | nM | 6.93 | Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate ... | 9836621 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 338.84 | nM | 6.47 | 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 |
| 9836621 | 10.1021/jm980413z | ADMET | 2 |
Data from ChEMBL 36 via Core Engine