Compound Detail
CHEMBL5595602
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C[C@@H]1C[C@H](O)[C@@]2(COC(=O)c3ccc(C(F)(F)F)cc3)C(=O)CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1
Basic Information
| ChEMBL ID | CHEMBL5595602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKXUYHISNIFXHO-MLLMZSQESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
508.5
MW (Da)
4.89
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.38
Kd 1 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BMDM CHEMBL4296525 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Kd | 6.57 | 6.57 | 270.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BMDM | IC50 | = | 42.0 | nM | 7.38 | Inhibition of osteoclastogenesis in C57BL/6J mouse Bone marrow macrophage cells ... | 39185622 |
| Peroxisome proliferator-activated receptor gamma | Kd | = | 270.0 | nM | 6.57 | Binding affinity to PPAR gamma LBD (203 to 476 residues) (unknown origin) extrac... | 39185622 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 750.0 | nM | 6.12 | Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) exp... | 39185622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39185622 | 10.1021/acs.jmedchem.4c01377 | BMDM | 18 |
| 39185622 | 10.1021/acs.jmedchem.4c01377 | Peroxisome proliferator-activated receptor gamma | 3 |
| 39185622 | 10.1021/acs.jmedchem.4c01377 | C3H 10T1/2 | 3 |
| 39185622 | 10.1021/acs.jmedchem.4c01377 | Peroxisome proliferator-activated receptor gamma coactivator 1-alpha | 1 |
| 39185622 | 10.1021/acs.jmedchem.4c01377 | Nuclear receptor corepressor 1 | 1 |
Data from ChEMBL 36 via Core Engine