Compound Detail
CHEMBL4579901
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Basic Information
| ChEMBL ID | CHEMBL4579901 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBBZJHLFUPKHJD-CQSZACIVSA-N |
3
Targets
5
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
449.4
MW (Da)
5.67
ALogP
5
HBA
1
HBD
68.7
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 7.17 | 7.17 | 67.0 | 3 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 6.99 | 6.99 | 102.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.33 | 6.33 | 470.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 95620.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.2788 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 21025.7 | nM | Rattus norvegicus |
| T1/2 | 4.31 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 1 | EC50 | = | 68.0 | nM | 7.17 | Agonist activity at human FFA1 receptor expressed in CHO cells by Fluo 4-AM dye ... | 30605833 |
| Free fatty acid receptor 1 | EC50 | = | 67.0 | nM | 7.17 | Agonist activity at FFAR1 (unknown origin) expressed in CHO cells assessed as in... | 33771587 |
| Free fatty acid receptor 1 | EC50 | = | 68.0 | nM | 7.17 | Agonist activity at FFA1 (unknown origin) | 36343410 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 102.0 | nM | 6.99 | Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells afte... | 30605833 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 470.0 | nM | 6.33 | Agonist activity at Gal4-fused PPARgamma LBD (unknown origin) expressed in HepG2... | 33771587 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30605833 | 10.1016/j.ejmech.2018.12.069 | ADMET | 4 |
| 30605833 | 10.1016/j.ejmech.2018.12.069 | Mus musculus | 4 |
| 30605833 | 10.1016/j.ejmech.2018.12.069 | Peroxisome proliferator-activated receptor delta | 1 |
| 30605833 | 10.1016/j.ejmech.2018.12.069 | Peroxisome proliferator-activated receptor alpha | 1 |
| 30605833 | 10.1016/j.ejmech.2018.12.069 | Peroxisome proliferator-activated receptor gamma | 1 |
| 30605833 | 10.1016/j.ejmech.2018.12.069 | Free fatty acid receptor 1 | 1 |
| 33771587 | 10.1016/j.bmcl.2021.127969 | Free fatty acid receptor 1 | 1 |
| 33771587 | 10.1016/j.bmcl.2021.127969 | Peroxisome proliferator-activated receptor gamma | 1 |
| 36343410 | 10.1016/j.ejmech.2022.114883 | Free fatty acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine