Compound Detail
CHEMBL4104081
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O[C@H]1CC[C@H](Nc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2Cl)CC1
Basic Information
| ChEMBL ID | CHEMBL4104081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJJYVESVSULNDF-WKILWMFISA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
464.9
MW (Da)
5.74
ALogP
5
HBA
2
HBD
62.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.03
Kd 1 meas. best 8.52
Ki 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 CHEMBL5137 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | Kd | 8.52 | 8.52 | 3.0 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | EC50 | 8.03 | 8.03 | 9.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 | Ki | = | 2.188 | nM | 8.66 | Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 ex... | 28704052 |
| Metabotropic glutamate receptor 2 | Kd | = | 3.0 | nM | 8.52 | Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 c... | 28704052 |
| Metabotropic glutamate receptor 2 | EC50 | = | 9.333 | nM | 8.03 | Positive allosteric modulation of human metabotropic glutamate receptor 2 expres... | 28704052 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28704052 | 10.1021/acs.jmedchem.7b00669 | Metabotropic glutamate receptor 2 | 6 |
Data from ChEMBL 36 via Core Engine