Compound Detail
CHEMBL5289740
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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 | CHEMBL5289740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQGGLJZCPWVYHD-OAQYLSRUSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
7
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 2 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 8.37 | 8.37 | 4.3 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL2458 | EC50 | 8.16 | 8.16 | 6.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5677.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7145.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.47 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1770.14 | nM | Rattus norvegicus |
| F | 62.9 | % | Rattus norvegicus |
| T1/2 | 6.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta | EC50 | = | 4.3 | nM | 8.37 | Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed ... | 36840990 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 6.9 | nM | 8.16 | Agonist activity at Gal4-fused mouse PPAR-delta ligand binding domain expressed ... | 36840990 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36840990 | 10.1016/j.bmc.2023.117215 | ADMET | 6 |
| 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 | Mus musculus | 3 |
| 36840990 | 10.1016/j.bmc.2023.117215 | PPAR delta/gamma | 1 |
Data from ChEMBL 36 via Core Engine