Compound Detail
CHEMBL4063313
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O[C@]1(C2CC2)CC[C@H](Nc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2Cl)CC1
Basic Information
| ChEMBL ID | CHEMBL4063313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJLUROCTNUSXPD-HMRCJKRNSA-N |
1
Targets
4
Activities
3
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
505.0
MW (Da)
6.52
ALogP
5
HBA
2
HBD
62.5
PSA (Ų)
0.40
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.95
Kd 1 meas. best 8.82
Ki 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 CHEMBL5137 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | EC50 | 8.95 | 8.45 | 1.1 | 2 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | Kd | 8.82 | 8.82 | 1.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 | Ki | = | 0.8913 | nM | 9.05 | Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 ex... | 28704052 |
| Metabotropic glutamate receptor 2 | EC50 | = | 1.122 | nM | 8.95 | Positive allosteric modulation of human metabotropic glutamate receptor 2 expres... | 28704052 |
| Metabotropic glutamate receptor 2 | Kd | = | 1.5 | nM | 8.82 | Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 c... | 28704052 |
| Metabotropic glutamate receptor 2 | EC50 | = | 11.22 | nM | 7.95 | 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 | 9 |
Data from ChEMBL 36 via Core Engine