Compound Detail
CHEMBL4799453
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CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CC(=O)c3ccccc3O4)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4799453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEVBGMGJZAYACN-MHZLTWQESA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
5.85
ALogP
5
HBA
1
HBD
76.1
PSA (Ų)
0.37
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.68
Ki 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL5411 | EC50 | 8.68 | 8.68 | 2.1 | 1 |
| Free fatty acid receptor 1 CHEMBL1795180 | EC50 | 8.35 | 8.35 | 4.5 | 1 |
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 8.08 | 7.6167 | 8.3 | 3 |
| Free fatty acid receptor 1 CHEMBL4422 | Ki | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 1 | EC50 | = | 2.1 | nM | 8.68 | Agonist activity at Prolink-tagged mouse GPR40 fused with EA-tagged beta-arresti... | 27749056 |
| Free fatty acid receptor 1 | EC50 | = | 4.5 | nM | 8.35 | Agonist activity at Prolink-tagged rat GPR40 fused with EA-tagged beta-arrestin ... | 27749056 |
| Free fatty acid receptor 1 | EC50 | = | 8.3 | nM | 8.08 | Agonist activity at human recombinant full length GPR40 overexpressed in human H... | 27749056 |
| Free fatty acid receptor 1 | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed ... | 27749056 |
| Free fatty acid receptor 1 | EC50 | = | 26.0 | nM | 7.58 | Agonist activity at human recombinant full-length Prolink-tagged GPR40 fused wit... | 27749056 |
| Free fatty acid receptor 1 | EC50 | = | 65.0 | nM | 7.19 | Agonist activity at human recombinant full length GPR40 overexpressed in human H... | 27749056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27749056 | 10.1021/acs.jmedchem.6b00892 | Free fatty acid receptor 1 | 11 |
| 27749056 | 10.1021/acs.jmedchem.6b00892 | ADMET | 1 |
| 27749056 | 10.1021/acs.jmedchem.6b00892 | Peroxisome proliferator-activated receptor alpha | 1 |
| 27749056 | 10.1021/acs.jmedchem.6b00892 | Peroxisome proliferator-activated receptor delta | 1 |
| 27749056 | 10.1021/acs.jmedchem.6b00892 | Peroxisome proliferator-activated receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine