Compound Detail
CHEMBL2048626
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Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1
Basic Information
| ChEMBL ID | CHEMBL2048626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPWZYPXRWUGUJZ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
5.69
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.37
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.29
EC50 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL1795180 | Ki | 8.29 | 8.29 | 5.1 | 1 |
| Free fatty acid receptor 1 CHEMBL4422 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 1 | Ki | = | 5.1 | nM | 8.29 | Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}met... | 22428944 |
| Free fatty acid receptor 1 | Ki | = | 18.0 | nM | 7.75 | Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}met... | 22428944 |
| Free fatty acid receptor 1 | EC50 | = | 23.0 | nM | 7.64 | Agonist activity at human GPR40 receptor expressed in CHO cells assessed as incr... | 22428944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22428944 | 10.1021/jm2016123 | HepG2 | 4 |
| 22428944 | 10.1021/jm2016123 | Free fatty acid receptor 1 | 3 |
| 22428944 | 10.1021/jm2016123 | ADMET | 2 |
| 22428944 | 10.1021/jm2016123 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine