Compound Detail
CHEMBL4859651
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Basic Information
| ChEMBL ID | CHEMBL4859651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NENQUZKBDKDCRF-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
14
PK Parameters
10
Publications
0
Known Names
Molecular Properties
297.3
MW (Da)
4.30
ALogP
1
HBA
2
HBD
53.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 10.4 | 7.6167 | 0.0 | 3 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 4.25 | 4.25 | 56940.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4857.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 38718.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 9625.0 | ng.hr.mL-1 | Mus musculus |
| CL | 4.0 | mL.min-1.g-1 | Mus musculus |
| CL | 4.0 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 12578.62 | nM | Mus musculus |
| Cmax | 96626.64 | nM | Mus musculus |
| Cmax | 34507.11 | nM | Mus musculus |
| T1/2 | 1.3 | hr | Mus musculus |
| T1/2 | 1.16 | hr | Mus musculus |
| T1/2 | 1.4 | hr | Mus musculus |
| Tmax | 0.55 | hr | Mus musculus |
| Tmax | 0.44 | hr | Mus musculus |
| Tmax | 0.44 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 1 | EC50 | = | 0.04 | nM | 10.4 | Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing ... | 33769827 |
| Free fatty acid receptor 1 | EC50 | = | 521.0 | nM | 6.28 | Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing ... | 33769827 |
| Free fatty acid receptor 1 | EC50 | = | 681.0 | nM | 6.17 | Agonist activity at GPR40 (unknown origin) expressed in CHO cells assessed as in... | 33769827 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 56940.0 | nM | 4.25 | Agonist activity at human PPARgamma expressed in CHO cells assessed as increase ... | 33769827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33769827 | 10.1021/acs.jmedchem.1c00031 | ADMET | 23 |
| 33769827 | 10.1021/acs.jmedchem.1c00031 | Free fatty acid receptor 1 | 10 |
| 33769827 | 10.1021/acs.jmedchem.1c00031 | Peroxisome proliferator-activated receptor gamma | 2 |
| 33769827 | 10.1021/acs.jmedchem.1c00031 | Unchecked | 2 |
| 33769827 | 10.1021/acs.jmedchem.1c00031 | MIN6 | 1 |
| 33769827 | 10.1021/acs.jmedchem.1c00031 | No relevant target | 1 |
| 33769827 | 10.1021/acs.jmedchem.1c00031 | Free fatty acid receptor 2 | 1 |
| 33769827 | 10.1021/acs.jmedchem.1c00031 | Free fatty acid receptor 3 | 1 |
| 33769827 | 10.1021/acs.jmedchem.1c00031 | Free fatty acid receptor 4 | 1 |
| 33769827 | 10.1021/acs.jmedchem.1c00031 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine