Compound Detail
CHEMBL267996
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Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)c2cccc(OCCN(C)C)c2)Nc2ccccc2C(=O)c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL267996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFZYTTDKSSWXMR-QNGWXLTQSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
722.9
MW (Da)
7.90
ALogP
8
HBA
2
HBD
105.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.2
Ki 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 5.2 | 5.2 | 6309.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | Ki | = | 100.0 | nM | 7.0 | Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay | 17533125 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 6309.57 | nM | 5.2 | Inhibition of BRL-49653 stimulated human PPARgamma transactivation in CV-1 cells... | 17533125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17533125 | 10.1016/j.bmcl.2007.04.111 | Peroxisome proliferator-activated receptor gamma | 4 |
| 17533125 | 10.1016/j.bmcl.2007.04.111 | Unchecked | 1 |
| 17533125 | 10.1016/j.bmcl.2007.04.111 | PPAR delta/gamma | 1 |
Data from ChEMBL 36 via Core Engine