Compound Detail
CHEMBL4078553
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Cc1ccc(-n2nc(C)c3ccc(-c4ccc([C@H]5C[C@@H]5C(=O)O)cc4)cc32)cc1
Basic Information
| ChEMBL ID | CHEMBL4078553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQWKDCFGSCYAAE-PKTZIBPZSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
5.50
ALogP
3
HBA
1
HBD
55.1
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 4 CHEMBL5339 | EC50 | 6.44 | 6.44 | 360.0 | 1 |
| Free fatty acid receptor 4 CHEMBL2052036 | EC50 | 6.29 | 6.29 | 510.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.6 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 7900.0 | nM | Mus musculus |
| F | 136.0 | % | Mus musculus |
| Fu | 0.0049 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 4 | EC50 | = | 360.0 | nM | 6.44 | Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by D... | 28374589 |
| Free fatty acid receptor 4 | EC50 | = | 510.0 | nM | 6.29 | Agonist activity at mouse GPR120 expressed in CHO-FlpIn cells after 15 mins by D... | 28374589 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28374589 | 10.1021/acs.jmedchem.7b00210 | Mus musculus | 7 |
| 28374589 | 10.1021/acs.jmedchem.7b00210 | ADMET | 5 |
| 28374589 | 10.1021/acs.jmedchem.7b00210 | Free fatty acid receptor 4 | 4 |
| 28374589 | 10.1021/acs.jmedchem.7b00210 | Free fatty acid receptor 1 | 2 |
| 28374589 | 10.1021/acs.jmedchem.7b00210 | No relevant target | 1 |
| 28374589 | 10.1021/acs.jmedchem.7b00210 | Plasma | 1 |
| 28374589 | 10.1021/acs.jmedchem.7b00210 | MDCK-MDR1 | 1 |
Data from ChEMBL 36 via Core Engine