Compound Detail
CHEMBL5417169
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Cc1cc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5417169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIIFAYFKMQRXPQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
11
PK Parameters
20
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
4.53
ALogP
4
HBA
1
HBD
87.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 9.4 | 9.4 | 0.4 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 9.15 | 9.15 | 0.7 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.78 | 5.78 | 1656.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4.253 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 22.26 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 6.24 | mL.min-1.kg-1 | Homo sapiens |
| CL | 8.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.6 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 9273.53 | nM | Rattus norvegicus |
| Cmax | 6065.37 | nM | Rattus norvegicus |
| F | 105.0 | % | Rattus norvegicus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 4.8 | hr | 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 | = | 0.4 | nM | 9.4 | Agonist activity at human PPARdelta transfected in african green monkey COS7 cel... | 37243609 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 0.7 | nM | 9.15 | Agonist activity at human PPARalpha transfected in african green monkey COS7 cel... | 37243609 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 1656.1 | nM | 5.78 | Agonist activity at human PPARgamma transfected in african green monkey COS7 cel... | 37243609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37243609 | 10.1021/acs.jmedchem.2c02123 | Unchecked | 49 |
| 37243609 | 10.1021/acs.jmedchem.2c02123 | ADMET | 17 |
| 37243609 | 10.1021/acs.jmedchem.2c02123 | Peroxisome proliferator-activated receptor delta | 3 |
| 37243609 | 10.1021/acs.jmedchem.2c02123 | Peroxisome proliferator-activated receptor alpha | 3 |
| 37243609 | 10.1021/acs.jmedchem.2c02123 | Peroxisome proliferator-activated receptor gamma | 2 |
| 37243609 | 10.1021/acs.jmedchem.2c02123 | Nuclear receptor ROR-alpha | 1 |
| 37243609 | 10.1021/acs.jmedchem.2c02123 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 37243609 | 10.1021/acs.jmedchem.2c02123 | Thyroid hormone receptor beta | 1 |
| 37243609 | 10.1021/acs.jmedchem.2c02123 | Oxysterols receptor LXR-beta | 1 |
| 37243609 | 10.1021/acs.jmedchem.2c02123 | Oxysterols receptor LXR-alpha | 1 |
| 37243609 | 10.1021/acs.jmedchem.2c02123 | Nuclear receptor ROR-gamma | 1 |
| 37243609 | 10.1021/acs.jmedchem.2c02123 | Nuclear receptor ROR-beta | 1 |
| 37243609 | 10.1021/acs.jmedchem.2c02123 | Vitamin D3 receptor | 1 |
| 37243609 | 10.1021/acs.jmedchem.2c02123 | Retinoic acid receptor RXR-gamma | 1 |
| 37243609 | 10.1021/acs.jmedchem.2c02123 | Retinoic acid receptor RXR-beta | 1 |
| 37243609 | 10.1021/acs.jmedchem.2c02123 | Retinoic acid receptor RXR-alpha | 1 |
| 37243609 | 10.1021/acs.jmedchem.2c02123 | Retinoic acid receptor gamma | 1 |
| 37243609 | 10.1021/acs.jmedchem.2c02123 | Retinoic acid receptor beta | 1 |
| 37243609 | 10.1021/acs.jmedchem.2c02123 | Retinoic acid receptor alpha | 1 |
| 37243609 | 10.1021/acs.jmedchem.2c02123 | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine