Compound Detail
CHEMBL4070359
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
Cc1ccc(-n2nc(C)c3cnc(-c4ccc([C@H]5C[C@@H]5C(=O)O)cc4F)cc32)nc1
Basic Information
| ChEMBL ID | CHEMBL4070359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTAFDYZRIYQJFP-SJORKVTESA-N |
3
Targets
3
Activities
2
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
4.43
ALogP
5
HBA
1
HBD
80.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.13
Ki 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 4 CHEMBL5339 | EC50 | 6.13 | 6.13 | 740.0 | 1 |
| Free fatty acid receptor 4 CHEMBL2052036 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3300.0 | nM | Mus musculus |
| F | 131.0 | % | Mus musculus |
| Fu | 0.021 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 4 | EC50 | = | 740.0 | nM | 6.13 | Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by D... | 28374589 |
| Free fatty acid receptor 4 | EC50 | = | 1000.0 | nM | 6.0 | Agonist activity at mouse GPR120 expressed in CHO-FlpIn cells after 15 mins by D... | 28374589 |
| Adenosine receptor A2a | Ki | = | 1700.0 | nM | 5.77 | Inhibition of Adenosine A2A receptor (unknown origin) | 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 |
| 28374589 | 10.1021/acs.jmedchem.7b00210 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine