Compound Detail
CHEMBL3814092
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N[C@@H](COP(=O)(O)O[C@@H]1CCCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3814092 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIGHQMOUQYMHQN-WIIGKZCBSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
629.6
MW (Da)
4.63
ALogP
10
HBA
3
HBD
173.1
PSA (Ų)
0.15
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Probable G-protein coupled receptor 34 CHEMBL1075291 | EC50 | 6.86 | 6.8 | 138.0 | 4 |
| Probable G-protein coupled receptor 34 CHEMBL3562165 | EC50 | 6.82 | 6.82 | 150.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Probable G-protein coupled receptor 34 | EC50 | = | 138.04 | nM | 6.86 | Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with ch... | 27077565 |
| Probable G-protein coupled receptor 34 | EC50 | = | 140.0 | nM | 6.85 | Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with ch... | 27077565 |
| Probable G-protein coupled receptor 34 | EC50 | = | 150.0 | nM | 6.82 | Agonist activity at human GPR34 expressed in HEK293 cells co-transfected with AP... | 28715213 |
| Probable G-protein coupled receptor 34 | EC50 | = | 151.36 | nM | 6.82 | Agonist activity at human GPR34 expressed in HEK293 cells co-transfected with AP... | 28715213 |
| Probable G-protein coupled receptor 34 | EC50 | = | 180.0 | nM | 6.75 | Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP... | 28715213 |
| Probable G-protein coupled receptor 34 | EC50 | = | 181.97 | nM | 6.74 | Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP... | 28715213 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28715213 | 10.1021/acs.jmedchem.7b00693 | Probable G-protein coupled receptor 34 | 8 |
| 27077565 | 10.1021/acs.jmedchem.5b01925 | Putative P2Y purinoceptor 10 | 5 |
| 27077565 | 10.1021/acs.jmedchem.5b01925 | Probable G-protein coupled receptor 34 | 4 |
| 27077565 | 10.1021/acs.jmedchem.5b01925 | Probable G-protein coupled receptor 174 | 1 |
| 27077565 | 10.1021/acs.jmedchem.5b01925 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine