Compound Detail
CHEMBL4468977
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O=C(Nc1cccc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)c1)c1ccc(S(=O)(=O)F)cc1
Basic Information
| ChEMBL ID | CHEMBL4468977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMNYDLPZFXMKCO-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
5.28
ALogP
6
HBA
1
HBD
93.4
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.95
EC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 CHEMBL5137 | Ki | 6.95 | 6.865 | 112.2 | 2 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | EC50 | 6.8 | 6.8 | 158.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 | Ki | = | 112.2 | nM | 6.95 | Displacement of [3H]JNJ-46281222 from human mGlu2 receptor expressed in CHOK1 ce... | 29494768 |
| Metabotropic glutamate receptor 2 | EC50 | = | 158.49 | nM | 6.8 | Positive allosteric modulation of human mGlu2 receptor expressed in CHOK1 cell m... | 29494768 |
| Metabotropic glutamate receptor 2 | Ki | = | 165.96 | nM | 6.78 | Displacement of [3H]JNJ-46281222 from human mGlu2 receptor expressed in CHOK1 ce... | 29494768 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29494768 | 10.1021/acs.jmedchem.8b00051 | Metabotropic glutamate receptor 2 | 7 |
| 29494768 | 10.1021/acs.jmedchem.8b00051 | Metabotropic glutamate receptor 1 | 3 |
| 29494768 | 10.1021/acs.jmedchem.8b00051 | Metabotropic glutamate receptor 3 | 3 |
| 29494768 | 10.1021/acs.jmedchem.8b00051 | Metabotropic glutamate receptor 5 | 3 |
| 29494768 | 10.1021/acs.jmedchem.8b00051 | Metabotropic glutamate receptor 8 | 2 |
Data from ChEMBL 36 via Core Engine