Compound Detail
CHEMBL5279568
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Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@@H](CC(C)C)C2)c1
Basic Information
| ChEMBL ID | CHEMBL5279568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQGGLJZCPWVYHD-NRFANRHFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
5.99
ALogP
5
HBA
1
HBD
56.7
PSA (Ų)
0.43
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL2458 | EC50 | 7.1 | 7.1 | 79.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL2128 | EC50 | 5.24 | 5.24 | 5800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta | EC50 | = | 19.0 | nM | 7.72 | Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed ... | 36840990 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 79.0 | nM | 7.1 | Agonist activity at Gal4-fused mouse PPAR-delta ligand binding domain expressed ... | 36840990 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 1500.0 | nM | 5.82 | Agonist activity at Gal4-fused human PPAR-gamma ligand binding domain expressed ... | 36840990 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 5800.0 | nM | 5.24 | Agonist activity at Gal4-fused mouse PPAR-alpha ligand binding domain expressed ... | 36840990 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36840990 | 10.1016/j.bmc.2023.117215 | Peroxisome proliferator-activated receptor delta | 4 |
| 36840990 | 10.1016/j.bmc.2023.117215 | Peroxisome proliferator-activated receptor alpha | 4 |
| 36840990 | 10.1016/j.bmc.2023.117215 | Peroxisome proliferator-activated receptor gamma | 4 |
| 36840990 | 10.1016/j.bmc.2023.117215 | Unchecked | 3 |
| 36840990 | 10.1016/j.bmc.2023.117215 | PPAR delta/gamma | 1 |
Data from ChEMBL 36 via Core Engine