Compound Detail
CHEMBL4790921
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC#C[C@@H](CC(=O)O)c1ccc(OCc2cnc(CN3CCC4(C=Cc5ccccc54)CC3)s2)cc1
Basic Information
| ChEMBL ID | CHEMBL4790921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJLSDEMEFGKOKZ-DEOSSOPVSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
5.86
ALogP
5
HBA
1
HBD
62.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.42
Ki 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL5411 | EC50 | 8.42 | 8.42 | 3.8 | 1 |
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 8.36 | 7.8033 | 4.4 | 3 |
| Free fatty acid receptor 1 CHEMBL1795180 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
| Free fatty acid receptor 1 CHEMBL4422 | Ki | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 1 | EC50 | = | 3.8 | nM | 8.42 | Agonist activity at Prolink-tagged mouse GPR40 fused with EA-tagged beta-arresti... | 27749056 |
| Free fatty acid receptor 1 | EC50 | = | 4.4 | nM | 8.36 | Agonist activity at human recombinant full length GPR40 overexpressed in human H... | 27749056 |
| Free fatty acid receptor 1 | EC50 | = | 5.2 | nM | 8.28 | Agonist activity at human recombinant full length GPR40 overexpressed in human H... | 27749056 |
| Free fatty acid receptor 1 | EC50 | = | 11.0 | nM | 7.96 | Agonist activity at Prolink-tagged rat GPR40 fused with EA-tagged beta-arrestin ... | 27749056 |
| Free fatty acid receptor 1 | Ki | = | 120.0 | nM | 6.92 | Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed ... | 27749056 |
| Free fatty acid receptor 1 | EC50 | = | 170.0 | nM | 6.77 | Agonist activity at human recombinant full-length Prolink-tagged GPR40 fused wit... | 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